The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a dihydroxyflavone and a kaempferol O-glucoside.


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C79 mycolic acid having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residu joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-GalpNAc-(1->3)-beta-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadecanoyl (pamitoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>CC(C)(C)NC[C@H](COC1=CC=CC2=C1C[C@H]([C@H](C2)O)O)O</smiles> is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'S)-nadolol.


The molecule <smiles>[H][S+]([H])[H]</smiles> <smiles>[H][S+]([H])[H]</smiles> is sulfonium. It is a conjugate acid of hydrogen sulfide . It is also related to or classified as sulfonium compound , sulfur hydride , onium cation .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N</smiles> is the predominant form of mammalian vasopressin (antidiuretic hormone). It is a nonapeptide containing an arginine at residue 8 and two disulfide-linked cysteines at residues of 1 and 6. It has a role as a cardiovascular drug, a hematologic agent and a mitogen.


The molecule <smiles>C1C(=O)N(C(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-])CO</smiles> is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group and at position 3 by a hydroxymethyl group. It has a role as an antiinfective agent, an antibacterial drug and a hepatotoxic agent. It is a nitrofuran antibiotic, an imidazolidine-2,4-dione, an organonitrogen heterocyclic antibiotic and a hydrazone. It derives from a semicarbazide.


The molecule <smiles>[C@H]1([C@@H]([C@@]2([C@@](C(=C1)C)(CC[C@@H](C2)C)[H])[H])/C=C/C)C(C3=C(C(C=4C=CC(=CC4)O)=CNC3=O)O)=O</smiles> <smiles>[C@H]1([C@@H]([C@@]2([C@@](C(=C1)C)(CC[C@@H](C2)C)[H])[H])/C=C/C)C(C3=C(C(C=4C=CC(=CC4)O)=CNC3=O)O)=O</smiles> is 8-epi-ilicicolin H.   It is also related to or classified as phenols  . It is also related to or classified as octahydronaphthalenes , ilicicolin , monohydroxypyridine , pyridone , aromatic ketone , carbobicyclic compound .


The molecule <smiles>C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O</smiles> is a member of the class of xanthones that is xanthone substituted by hydroxy groups at positions 1, 3 and 5. It has been isolated from Anaxagorea luzonensis. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.


The molecule <smiles>CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxydodecanoic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is lauroyl-CoA . Its functional parent is (S)-3-hydroxylauric acid . It is a conjugate acid of (S)-3-hydroxylauroyl-CoA(4-) . It is also related to or classified as (S)-3-hydroxyacyl-CoA  . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as medium-chain fatty acyl-CoA .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)O</smiles> is a member of glucuronates and an UDP-amino sugar. It derives from a D-glucuronate. It is a conjugate base of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid.


The molecule <smiles>O(C1=C(O)C(OC)=CC(=C1)C[C@@H]2NC[C@H](CC3=CC=CC=C3)[NH2+]C2)C</smiles> <smiles>O(C1=C(O)C(OC)=CC(=C1)C[C@@H]2NC[C@H](CC3=CC=CC=C3)[NH2+]C2)C</smiles> is major microspecies at pH 7.3. It is a conjugate acid of Hancockiamide D . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O</smiles> is a member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a member of piperidines, a N-acylazetidine, a tertiary alcohol, an aromatic amine, a secondary amino compound, a difluorobenzene and an organoiodine compound. It is a conjugate base of a cobimetinib(1+).


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)C(O)=O)OC(=O)C)O)NC(C)=O)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)C)OCCCN)NC(C)=O)NC(C)=O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)C(O)=O)OC(=O)C)O)NC(C)=O)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)C)OCCCN)NC(C)=O)NC(C)=O</smiles> is A linear trisaccharide derivative consisting of 2-acetamido-4-O-acetyl-2-deoxy-beta-D-mannuronic acid, N-acetyl-alpha-L-fucosamine and N-acetyl-alpha-D-fucosamine residues all linked sequentially (1->3) with the N-acetylfucosamine residue linked glycosidically to a 3-aminopropyl group. A synthetic conjugation-ready CP8 trisaccharide bearing an amine linker, which effectively serves for immunological evaluation in Staphylococcus aureus vaccine development. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> is A triterpene that is docosahydropicene substituted by 8 methyl groups at positions 2, 2, 4a, 6a, 8a, 9, 12b and 14a. It has the role of metabolite . It is also related to or classified as triterpene  .


The molecule <smiles>C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is lactic acid substituted by a 4-hydroxy-3,5-diiodophenyl group at position 3. It is an organoiodine compound, a member of phenols and a 2-hydroxy monocarboxylic acid. It derives from a 2-hydroxypropanoic acid. It is a conjugate acid of a 3-(4-hydroxy-3,5-diiodophenyl)lactate.


The molecule <smiles>CC1=C([C@H]2C3=CC[C@@H]4[C@]5(CC[C@H]6[C@]([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)(CO[C@H](O6)CO)C)C)C</smiles> is a triterpenoid saponin thatr is the beta-D-glucopyranosyl ester of 3,23-O-hydroxyethylidene-3beta,23-dihydroxyurs-12,19(20)-dien-28-oic acid. Isolated from Ilex oblonga, it exhibits activity against TMV. It has a role as an antiviral agent and a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and an oxacycle.


The molecule <smiles>C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C([O-])=CC(=C3)OC</smiles> <smiles>C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C([O-])=CC(=C3)OC</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C3=CC=CC=C3)C4=CC=CC=C24)C5=CC=C(C=C5)N(C)C.[Cl-]</smiles> is an iminium salt composed of 4-([4-(dimethylamino)phenyl]{4-[methyl(phenyl)amino]naphthalen-1-yl}methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a victoria blue 4R(1+).


The molecule <smiles>C1=CC(=S)NC=C1</smiles> is pyridine substituted at C-2 by a sulfanyl group. It has a role as a fluorescence quencher and an allergen. It is a member of pyridines and an aryl thiol.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)O)O</smiles> is a thromboxane which is produced by activated platelets and has prothrombotic properties: it stimulates activation of new platelets as well as increases platelet aggregation. It has a role as a mouse metabolite. It is an epoxy monocarboxylic acid and a thromboxanes A. It is a conjugate acid of a thromboxane A2(1-).


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O</smiles> is A phylloquinone that consists of 1,4-naphthoquinone bearing a phytyl group at position 2. It is also related to or classified as phylloquinones .


The molecule <smiles>CC(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 a short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of pivaloyl-CoA; major species at pH 7.3. It is a short chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a pivaloyl-CoA.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])O)O</smiles> is an organosulfate oxoanion resulting from the removal of a proton from the sulfate group of N-acetyl-beta-D-galactosamine 6-sulfate. It is a conjugate base of a N-acetyl-beta-D-galactosamine 6-sulfate.


The molecule <smiles>C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O)O</smiles> is a C20-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A12 in the presence of a beta-OH at C-2 (gibbane numbering). It is a dicarboxylic acid, a C20-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A14(2-).


The molecule <smiles>CC1=CC2=C(C=C1)N=C(NC(=O)CSC1=NC3=C(SCC3)C(=O)N1C1=CC=CC=C1)S2</smiles> <smiles>CC1=CC2=C(C=C1)N=C(NC(=O)CSC1=NC3=C(SCC3)C(=O)N1C1=CC=CC=C1)S2</smiles> is A thienopyridine that is 6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one substituted by {2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl}sulfanediyl and phenyl groups at positions 2 and 3, respectively. It is an ATP-competitive CK1delta inhibitor and also a Wnt/beta-catenin signal pathway inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of Wnt signalling inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as organic sulfide  . It is also related to or classified as benzenes , thienopyridine , benzothiazoles .


The molecule <smiles>CC1=C(C2=C([C@H]([C@@]3(N2C[C@H]4[C@@H]3N4)OC)COC(=O)N)C(=O)C1=O)O</smiles> is a member of the family of mitomycins that is mitomycin A in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin A(1-).


The molecule <smiles>C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C</smiles> <smiles>C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C</smiles> is A quaternary ammonium ion that is a depolarising muscle relaxant whose structure comprises a decane-1,10-diamine core in which each amino group carries three methyl substituents. It has the role of nicotinic acetylcholine receptor agonist . It has the role of muscle relaxant . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)OC[C@@H]6[C@@H]([C@@H]([C@H]([C@H](O6)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)CO)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide that is an undecasaccharide derivative in which two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl pentasaccharide chains are linked (1->3) and (1->6) to an N-acetyl-alpha-D-galactosamine residue at the reducing end. It is an amino oligosaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>OC1=C(C(OCC=2C=CC=CC2)=O)C=C(O)C=C1</smiles> <smiles>OC1=C(C(OCC=2C=CC=CC2)=O)C=C(O)C=C1</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of 2,5-dihydroxybenzoic acid with the hydroxy group of phenylmethanol. It has the role of plant metabolite . Its functional parent is 2,5-dihydroxybenzoic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester , benzyl ester .


The molecule <smiles>CCCCCC1=CC(=O)OC2=C1C(=CC(=C2C(CCN3CCCC3)C4=CC=C(C=C4)N(C)C)OC)OC</smiles> is a member of the class of coumarins that is 5,7-dimethoxy-2H-chromen-2-one substituted by a pentyl group and a 1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl group at positions 4 and 8, respectively. It is a member of coumarins, an aromatic ether, a member of pyrrolidines and a tertiary amino compound.


The molecule <smiles>C=1(C(NC=2C=C(C=CC2)CO)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O</smiles> <smiles>C=1(C(NC=2C=C(C=CC2)CO)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O</smiles> is an aromatic primary alcohol resulting from the hydroxylation of the 3'-methyl group of the phenyl ring of torasemide. It is a metabolite of torasemide. It has the role of drug metabolite . It has the role of human xenobiotic metabolite . Its functional parent is torasemide . It is also related to or classified as aromatic primary alcohol  .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aminopyridine , secondary amino compound .


The molecule <smiles>CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C</smiles> is an abietane diterpenoid with formula C20H26O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of p-quinones, an abietane diterpenoid, a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.


The molecule <smiles>[C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C(=C(C=C3O)C(C)C)OC)C)[H]</smiles> <smiles>[C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C(=C(C=C3O)C(C)C)OC)C)[H]</smiles> is an abietane diterpenoid with formula C21H28O4, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , abietane diterpenoid , carbotricyclic compound , alpha,beta-unsaturated monocarboxylic acid , tricyclic diterpenoid .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)[C@@H](CCC(C)C)O</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 7alpha and 22R. It is an oxysterol, a 7alpha-hydroxy steroid, a 22-hydroxy steroid, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>C1=CC(=C(C=C1CCNC(=O)CCN)O)O</smiles> <smiles>C1=CC(=C(C=C1CCNC(=O)CCN)O)O</smiles> is 3-amino-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide. Its functional parent is dopamine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as catechols  . It is also related to or classified as primary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a tetradecanoate ester. It is a conjugate acid of a 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>C=CC(C)(C)[C@@]12C[C@@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@]1([H])NC5=CC=CC=C52)=O)[O-]</smiles> <smiles>C=CC(C)(C)[C@@]12C[C@@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@]1([H])NC5=CC=CC=C52)=O)[O-]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as zwitterion  . It is also related to or classified as benzodiazepine .


The molecule <smiles>C[C@@H]1C(=C[C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)N</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose; major species at pH 7.3. It is a conjugate base of a GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose.


The molecule <smiles>C=CC(C)(C)[C@]12C[C@@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])NC5=CC=CC=C52)=O)[O-]</smiles> <smiles>C=CC(C)(C)[C@]12C[C@@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])NC5=CC=CC=C52)=O)[O-]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as zwitterion  . It is also related to or classified as benzodiazepine .


The molecule <smiles>C12=C(C(C=CN1)=O)C=CC=C2</smiles> <smiles>C12=C(C(C=CN1)=O)C=CC=C2</smiles> is A quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is also related to or classified as quinolone .


The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylxylose consisting of alpha-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and an alpha-D-glucose.


The molecule <smiles>OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O</smiles> <smiles>OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O</smiles> is the conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4O)C(C)C)C)[H]</smiles> <smiles>O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4O)C(C)C)C)[H]</smiles> is A tetracyclic diterpenoid with formula C21H26O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite .  It is also related to or classified as phenols  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as tetracyclic triterpenoid , aromatic ether , organic heterotetracyclic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H](CC(=O)O)C(=O)O)CO)O)O</smiles> is an N-acetyl-alpha-D-glucosaminide having (S)-malyl as the anomeric substituent. It derives from a (S)-malic acid. It is a conjugate acid of a (S)-malyl N-acetyl-alpha-D-glucosaminide(2-).


The molecule <smiles>CCCCN1C(=O)C(=O)N(C1=S)CCCC</smiles> <smiles>CCCCN1C(=O)C(=O)N(C1=S)CCCC</smiles> is 1,3-dibutyl-2-sulfanylideneimidazolidine-4,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1(C=2NC=C3C[C@@H](CO)NC([C@H](C(C)C)N(C)C(C32)=CC1)=O)[C@](CCC(C(C)=C)O)(C=C)C</smiles> <smiles>C=1(C=2NC=C3C[C@@H](CO)NC([C@H](C(C)C)N(C)C(C32)=CC1)=O)[C@](CCC(C(C)=C)O)(C=C)C</smiles> is lyngbyatoxin B. Its functional parent is lyngbyatoxin A . It is also related to or classified as indoles .


The molecule <smiles>C[C@H](CCC(C(C)C=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])CC</smiles> <smiles>O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])CC</smiles> is A pentacyclic triterpenoid with formula C32H54O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as ether  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO</smiles> is cortisol esterified with butyric acid at the 17-hydroxy group. It has a role as a dermatologic drug and a drug allergen. It is a cortisol ester, a butyrate ester and a primary alpha-hydroxy ketone.


The molecule <smiles>CC1=CC(=C(C(=C1CC2=[NH+]CCN2)C)O)C(C)(C)C</smiles> is a carboxamidinium ion resulting from the protonation of the carboxamidine group of oxymetazoline. It is the major species at pH 7.3. It is a conjugate acid of an oxymetazoline.


The molecule <smiles>CCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of tetradecanoic acid (myristic acid) with the amino group of (2S)-hydroxyglycine. It derives from a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoyl-(2S)-hydroxyglycinate.


The molecule <smiles>CCOC(=O)NC1=CC=C(C=C1)SCC2COC(O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a carbamate ester that is the ethyl ester of [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamic acid. It is a member of triazoles, a dichlorobenzene, a dioxolane, a cyclic ketal, an aryl sulfide and a carbamate ester.


The molecule <smiles>C1CN2CN3CN1CN(C2)S3(=O)=O</smiles> is a polycyclic cage that is the S,S-dioxide of 9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane. It is a polycyclic cage and a member of sulfamides.


The molecule <smiles>CCCCCC[C@H](C/C=C\\CCCCCCCC(=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 monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA.


The molecule <smiles>CC=1C=CC(=CC1S(NC2=CC=CC=C2C(=O)O)(=O)=O)C(C)(C)C</smiles> <smiles>CC=1C=CC(=CC1S(NC2=CC=CC=C2C(=O)O)(=O)=O)C(C)(C)C</smiles> is 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C</smiles> is a member of pyridines and a tertiary amine. It has a role as a histamine antagonist, a cholinergic antagonist, a sedative, an antiemetic, a H1-receptor antagonist, an anti-allergic agent and an antitussive.


The molecule <smiles>O=C1C=2[C@@]3([C@@](CCC2C(=O)C(=C1)C(C)C)(C(=C(CC3)C(O)=O)C)[H])C</smiles> <smiles>O=C1C=2[C@@]3([C@@](CCC2C(=O)C(=C1)C(C)C)(C(=C(CC3)C(O)=O)C)[H])C</smiles> is A tricyclic diterpenoid with formula C20H24O4, originally isolated from Tripterygium wilfordii. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of plant metabolite . It is also related to or classified as p-quinones , cyclic terpene ketone , abietane diterpenoid , carbotricyclic compound , alpha,beta-unsaturated monocarboxylic acid , tricyclic diterpenoid .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3C(C4C3N(C(=O)N=C4N)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)C(=NC2=O)N)COP(=O)(O)O)O</smiles> is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite.


The molecule <smiles>C1[C@H](OC=C(C1=O)O)CO</smiles> is a 4-pyranone with a 2,3-double bond carrying a hydroxy group at position 3 and a hydroxymethyl group at position 6. It is a deoxyketohexose and an anhydrohexose. It is a conjugate acid of an ascopyrone P(1-).


The molecule <smiles>NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is an amino cyclitol glycoside that is the 1-O-(2-amino-2-deoxy-alpha-D-glucopyranoside) and the 3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranoside of 4,6-diamino-2,3-dihydroxycyclohexane (the 1R,2R,3S,4R,6S diastereoisomer). It is obtained from various Streptomyces species. A broad-spectrum antibiotic, it is used (generally as the sulfate salt) for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has the role of antiparasitic agent . It has the role of anthelminthic drug . It has the role of antiprotozoal drug . It has the role of antibacterial drug . Its functional parent is streptamine . It is also related to or classified as amino cyclitol glycoside , aminoglycoside antibiotic .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](CO)C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](CO)C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyisobutyric acid. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is isobutyryl-CoA . Its functional parent is (S)-3-hydroxyisobutyric acid . It is a conjugate acid of (S)-3-hydroxyisobutyryl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as hydroxy fatty acyl-CoA .


The molecule <smiles>C1CCC(CC1)(C2=CC=CC=C2)NCCCCC(=O)O</smiles> is a fatty acid derivative consisting of valeric acid substituted at C-5 with an N-(1-phenylcyclohexyl)amino group. It has a role as a metabolite. It is a fatty acid derivative and a secondary amino compound. It derives from a valeric acid.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins J that consists of prosta-5,9,13-trien-1-oic acid substituted by an oxo group at position 11 and a hydroxy group at position 15 (the 5Z,13E,15S stereoisomer). It has a role as a human metabolite. It derives from a prostaglandin D2. It is a conjugate acid of a prostaglandin J2(1-).


The molecule <smiles>C1[C@H](NC(=O)S1)C(=O)O</smiles> <smiles>C1[C@H](NC(=O)S1)C(=O)O</smiles> is (4R)-2-oxo-4-thiazolidinecarboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=NC(=C(N1)CC(=O)[O-])O</smiles> is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 5-hydroxyimidazole-4-acetic acid. It is a conjugate base of a 5-hydroxyimidazole-4-acetic acid.


The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C</smiles> is an androstanoid with a 5beta-configuration formed by reduction across the C4-C5 double bond of epitestosterone. It has a role as a human xenobiotic metabolite. It is a 17alpha-hydroxy steroid, an androstanoid and a 3-oxo-5beta-steroid.


The molecule <smiles>C1=CC2=C(C=CC(=C2)Br)C=C1O</smiles> is a member of the class of naphthols that is 2-naphthol carrying an additional bromo substituent at position 6. It is a member of naphthols and an organobromine compound. It derives from a 2-naphthol.


The molecule <smiles>COC(=O)C1=NC(=C(C(=C1Cl)N)Cl)Cl</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of picloram with methanol. It has a role as a herbicide. It is an aminopyridine, a chloropyridine and a methyl ester. It derives from a picloram.


The molecule <smiles>C=CC(C)(C)[C@@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@]1([H])NC5=CC=CC=C52)=O)[O-]</smiles> <smiles>C=CC(C)(C)[C@@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@]1([H])NC5=CC=CC=C52)=O)[O-]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as zwitterion  . It is also related to or classified as benzodiazepine .


The molecule <smiles>[C@]12([C@]([C@]3([C@@](CC1)(CCC(C3)(C)C)C(=O)[H])[H])(CC[C@@]4([C@@]2(CC[C@]5([C@]4(CCC([C@@H]5C)=O)[H])C)[H])C)C)C</smiles> <smiles>[C@]12([C@]([C@]3([C@@](CC1)(CCC(C3)(C)C)C(=O)[H])[H])(CC[C@@]4([C@@]2(CC[C@]5([C@]4(CCC([C@@H]5C)=O)[H])C)[H])C)C)C</smiles> is A pentacyclic triterpenoid with formula C30H48O2, originally isolated from the leaves of Syzygium formosanum. It has the role of antibacterial agent . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone , aliphatic aldehyde .


The molecule <smiles>CC1=CN(C2=NC(=O)NC(=O)C2=N1)CCCCO</smiles> is a pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.


The molecule <smiles>CC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> <smiles>CC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> is A secondary carboxamide obtained by formal condensation of the carboxy group of acetic acid with the amino group of dopamine. A dopamine metabolite. It has the role of marine metabolite . It has the role of human urinary metabolite . Its functional parent is dopamine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as N-(fatty acyl)-dopamine  .  It is also related to or classified as catechols  . It is also related to or classified as acetamides .


The molecule <smiles>CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (9E)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9E)-12-hydroxyoctadec-9-enoic acid.


The molecule <smiles>C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.O.O.O.O.[Na+].[Na+]</smiles> is the tetrahydrate of the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent. It is a hydrate and a one-carbon compound. It contains a clodronic acid disodium salt.


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>CC1=CC2C(CCC(=C2CC1)C)C(C)C</smiles> is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (position 8a). It is a cadinene and a member of hexahydronaphthalenes.


The molecule <smiles>Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1</smiles> <smiles>Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1</smiles> is (2S)-7-hydroxyflavanone. Its functional parent is (2S)-flavanone . It is also related to or classified as 7-hydroxyflavanone  .


The molecule <smiles>CC1=CC2=C(NC=C2CCN)C=C1</smiles> <smiles>CC1=CC2=C(NC=C2CCN)C=C1</smiles> is A member of the class of tryptamines that is tryptamine substituted by a methyl group at position 5. It has the role of serotonergic agonist . It has the role of fungal metabolite .  It is also related to or classified as methylindole  . It is also related to or classified as tryptamines , primary amino compound .


The molecule <smiles>Oc1ccc2C(=O)C[C@@H](Oc2c1)c1ccccc1</smiles> <smiles>Oc1ccc2C(=O)C[C@@H](Oc2c1)c1ccccc1</smiles> is (2R)-7-hydroxyflavanone. Its functional parent is (2R)-flavanone . It is also related to or classified as 7-hydroxyflavanone  .


The molecule <smiles>C1C(O1)CCl</smiles> is an epoxide that is 1,2-epoxypropene in which one of the methyl hydrogens is substituted by chlorine. It is an organochlorine compound and an epoxide. It derives from a 1,2-epoxypropane.


The molecule <smiles>C(CCNCCCN)CNCCCN</smiles> is a polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism. It has a role as an antioxidant, an immunosuppressive agent and a fundamental metabolite. It is a polyazaalkane and a tetramine. It is a conjugate base of a spermine(4+).


The molecule <smiles>O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Zn+2]</smiles> is a hydrate that is the heptahydrate form of zinc sulfate. It is a hydrate and a metal sulfate. It contains a zinc sulfate.


The molecule <smiles>C1=CC(=CC=C1CC2=CC=C(C=C2)O)O</smiles> <smiles>C1=CC(=CC=C1CC2=CC=C(C=C2)O)O</smiles> is A bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups. It has the role of xenoestrogen . It has the role of environmental food contaminant . It is also related to or classified as bisphenol , diarylmethane .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C=O</smiles> is a hydroxybenzaldehyde that is 4-hydroxybenzaldehyde substituted by methoxy groups at positions 3 and 5. Isolated from Pisonia aculeata and Panax japonicus var. major, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a hydroxybenzaldehyde and a dimethoxybenzene.


The molecule <smiles>Cc1[nH]c2ccc(O)cc2c1CCN</smiles> <smiles>Cc1[nH]c2ccc(O)cc2c1CCN</smiles> is 2-methylserotonin. It has the role of serotonergic agonist . Its functional parent is serotonin . It is also related to or classified as tryptamines .


The molecule <smiles>[H][C@@]1(OP(O)(=O)OC[C@H]1O)C(=O)C1=NC2=C(N=C1)N=C(N)NC2=O</smiles> <smiles>[H][C@@]1(OP(O)(=O)OC[C@H]1O)C(=O)C1=NC2=C(N=C1)N=C(N)NC2=O</smiles> is A pterin phosphate that is an oxidation product of cPMP. Its functional parent is neopterin . It is also related to or classified as pterin phosphate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. It is a glucosamine oligosaccharide and an amino trisaccharide.


The molecule <smiles>CC1([C@@H](N[C@H](S1)CNC(=O)CC2=CC=CC=C2)C(=O)O)C</smiles> is a thiazolidinemonocarboxylic acid resulting from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin. It has a role as an epitope. It derives from a benzylpenicillin.


The molecule <smiles>CCCC(=O)N</smiles> is a monocarboxylic acid amide obtained by formal condensation of butanoic acid and ammonia. It is a primary fatty amide and a member of butanamides.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC/C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C</smiles> is a retinyl ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 13-cis-retinol. It derives from a 13-cis-retinol.


The molecule <smiles>CN1C=CC(=NC1=O)N</smiles> is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It derives from a cytosine.


The molecule <smiles>CC1=CC2=C(NC=C2CC[NH3+])C=C1</smiles> <smiles>CC1=CC2=C(NC=C2CC[NH3+])C=C1</smiles> is A primary ammonium ion that is the conjugate acid of 5-methyltryptamine obtained by protonation of the primary amino group; Major species at pH 7.3. It is a conjugate acid of 5-methyltryptamine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted into its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has the role of metabolite . Its functional parent is nuatigenin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as steroid saponin , trisaccharide derivative , hexacyclic triterpenoid , spiroketal .


The molecule <smiles>CC1=CCC2(CC1)C(=C)CCCC2(C)C</smiles> is a carbobicyclic compound and sesquiterpene that is spiro[5.5]undec-2-ene which is substituted by a methylidene group at position 11 and by methyl groups at positions 3, 7 and 7. It is a sesquiterpene and a carbobicyclic compound.


The molecule <smiles>[O-][Sb](=O)([O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of all three protons from antimonic acid. It is an antimony oxoanion and a trivalent inorganic anion. It is a conjugate base of an antimonate(2-).


The molecule <smiles>C=1C=C2C3=C([C@@]4(C)[C@]([H])(C3)CC[C@]5([C@]6([C@](CC[C@]45C)(O[C@@](C[C@H]6O)(C(C)(C)O)[H])[H])CO)[H])NC2=CC1</smiles> <smiles>C=1C=C2C3=C([C@@]4(C)[C@]([H])(C3)CC[C@]5([C@]6([C@](CC[C@]45C)(O[C@@](C[C@H]6O)(C(C)(C)O)[H])[H])CO)[H])NC2=CC1</smiles> is terpendole F. It is also related to or classified as indoles , organic heterotricyclic compound .


The molecule <smiles>C1=CC(=CN=C1)CO</smiles> is a member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyridines and an aromatic primary alcohol.


The molecule <smiles>S(=O)(=O)(NC(=O)[C@@H](N)[C@H](CC)C)CC(=O)N[C@]1(C(=O)O)[C@H]2[C@H](C(C(=O)N)=CN(C2)C)C[C@@H]1O</smiles> <smiles>S(=O)(=O)(NC(=O)[C@@H](N)[C@H](CC)C)CC(=O)N[C@]1(C(=O)O)[C@H]2[C@H](C(C(=O)N)=CN(C2)C)C[C@@H]1O</smiles> is SB-203207. It is a conjugate acid of SB-203207(2-) . It is also related to or classified as isoleucine derivative .


The molecule <smiles>CN1CC(=O)N=C1N.COC1=C2C(=CC(=C1)O)C(=CN2)CCN</smiles> <smiles>CN1CC(=O)N=C1N.COC1=C2C(=CC(=C1)O)C(=CN2)CCN</smiles> is 3-(2-aminoethyl)-7-methoxy-1H-indol-5-ol 2-amino-3-methyl-4H-imidazol-5-one. Its functional parent is serotonin . It is also related to or classified as tryptamines .


The molecule <smiles>NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O</smiles> <smiles>NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O</smiles> is the conjugate base of 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate having a dianionic phosphate group and a protonated guanidine; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>C[C@@H]1[C@H](C(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a dTDP-sugar having 3-dehydro-6-deoxy-alpha-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-).


The molecule <smiles>CCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)OC)C(=O)N)C</smiles> <smiles>CCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)OC)C(=O)N)C</smiles> is N-[3-carbamoyl-5-[diethylamino(oxo)methyl]-4-methyl-2-thiophenyl]carbamic acid methyl ester. It is also related to or classified as thiophenes , aromatic amide .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of an alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(8-).


The molecule <smiles>CC\C(c1ccc(O)cc1)=C(\CC)c1ccc(O)cc1</smiles> <smiles>CC\C(c1ccc(O)cc1)=C(\CC)c1ccc(O)cc1</smiles> is an olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups. It has the role of EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor . It has the role of endocrine disruptor . It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of calcium channel blocker . It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . It has the role of carcinogenic agent . It has the role of xenoestrogen . It is also related to or classified as polyphenol , olefinic compound .


The molecule <smiles>CCCC[C@@H](C)C1=C(C(=O)[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@]1(C)C(=O)CCO)C(=O)O)C)O</smiles> is a monocarboxylic acid that is 3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid substituted by a (2R)-hexan-2-yl at position 7, a hydroxy group at position 6 and a 3-hydroxypropanoyl group at position 8. It is a fungal metabolite produced by Cytospora with HIV-1 integrase inhibitory activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a beta-hydroxy ketone, a cyclic ketone, an enol, a primary alcohol, a dioxo monocarboxylic acid and a member of hexahydronaphthalenes.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)C(=O)O</smiles> is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 1H-indol-3-yl group at at position 5 by a 5-hydroxy-1H-indol-3-yl group. It is a monocarboxylic acid, a member of hydroxyindoles and a pyrrolecarboxylic acid. It is a conjugate acid of a protoviolaceinate.


The molecule <smiles>COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c([O-])c1CC=C(C)C</smiles> <smiles>COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c([O-])c1CC=C(C)C</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylluteone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO</smiles> <smiles>CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO</smiles> is A benzamide resulting from the formal condensation of the carboxy group of 4-(dimethylamino)benzoic acid with the amino group of 7-amino-N-hydroxyheptanamide. It is a potent inhibitor of histone deacetylases and induces cell cycle arrest and apoptosis in several human cancer cell lines. It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , hydroxamic acid , tertiary amino compound .


The molecule <smiles>CC(CC(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is butanedioic acid substituted at position 2 by a methyl group. It is a conjugate acid of a methylsuccinate.


The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C=6N=CNC(=O)C6N=C1</smiles> <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C=6N=CNC(=O)C6N=C1</smiles> is 4'-inosinylylkanamycin A(3+). Its functional parent is kanamycin A(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C.O.Cl</smiles> is the monohydrate form of dextrobupivacaine hydrochloride. It contains a dextrobupivacaine hydrochloride (anhydrous). It is an enantiomer of a levobupivacaine hydrochloride hydrate.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCC(=O)O</smiles> is an indol-3-yl carboxylic acid that is propionic acid substituted by a 1H-indol-3-yl group at position 3. It has a role as an auxin, a human metabolite and a plant metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-(1H-indol-3-yl)propanoate.


The molecule <smiles>CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\\C)\\C)/C)/C</smiles> is a carotenone that consists of beta,beta-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein. It has a role as an anticoagulant, an antioxidant, a food colouring, a plant metabolite and an animal metabolite. It is a carotenone and a carotenol. It derives from a hydride of a beta-carotene.


The molecule <smiles>C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])[O-]</smiles> <smiles>C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])[O-]</smiles> is A citrate anion obtained by deprotonation of the three carboxy groups as well as the hydroxy group of citric acid. It is also related to or classified as citrate anion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl). It is a N-acylphosphatidylethanolamine and a N-oleoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine. It derives from an oleic acid. It is a conjugate acid of a N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>C1CC2COCC3=CN(CC[C@H](C(=O)N2C1)CC4=CC=CC=C4)N=N3</smiles> <smiles>C1CC2COCC3=CN(CC[C@H](C(=O)N2C1)CC4=CC=CC=C4)N=N3</smiles> is LSM-37268. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C/C=C/C1=C(C(=O)C2=C(O1)C(=C)N(C2=O)C)O</smiles> is a member of the class of pyranopyrroles with formula C18H21NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)N)O)O)N</smiles> is a purine ribonucleoside 5'-monophosphate that is AMP in which one of the phosphate OH groups substituted by a carbamoyl group It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a carbamoyl adenylate(1-).


The molecule <smiles>C[C@@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CC/C=C(\\C)/CC(=O)C=C(C)C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-3(E)-7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it exhibits inhibitory effect on the production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate hydrate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a (S)-tosufloxacin tosylate hydrate, a (R)-tosufloxacin tosylate hydrate and a tosufloxacin tosylate.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)OCC)C(=O)OCCl</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)OCC)C(=O)OCCl</smiles> is loteprednol etabonate. It has the role of anti-inflammatory drug . Its functional parent is loteprednol . It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as organochlorine compound  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as steroid acid ester , etabonate ester , steroid ester .


The molecule <smiles>O=C1C([C@]2([C@](CC1)(C3=C(CC2)C(=O)C(=CC3=O)C(C)C)C)[H])(C)C</smiles> <smiles>O=C1C([C@]2([C@](CC1)(C3=C(CC2)C(=O)C(=CC3=O)C(C)C)C)[H])(C)C</smiles> is an abietane diterpenoid with formula C20H26O3, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as p-quinones , cyclic terpene ketone , abietane diterpenoid , carbotricyclic compound , tricyclic diterpenoid .


The molecule <smiles>CCC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid in which the hydroxy group is located at position 20. It has a role as a human xenobiotic metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoate.


The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O</smiles> is a cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy. It has a role as an alpha-adrenergic antagonist, an antimalarial, an anti-arrhythmia drug, a sodium channel blocker, a muscarinic antagonist, a potassium channel blocker, a P450 inhibitor, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a drug allergen. It derives from a hydride of a cinchonan.


The molecule <smiles>[C@H]1(C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@H]3O[C@@H]([C@H](C[C@H]3[NH3+])OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])C[NH3+])[NH3+]</smiles> <smiles>[C@H]1(C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@H]3O[C@@H]([C@H](C[C@H]3[NH3+])OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])C[NH3+])[NH3+]</smiles> is 4'-adenylyltobramycin(4+). Its functional parent is tobramycin(5+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(=O)(C1=CC(=C(C=C1)O)O)OCC</smiles> <smiles>C(=O)(C1=CC(=C(C=C1)O)O)OCC</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa. It has the role of EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor . It has the role of antioxidant . It has the role of antibacterial agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is 3,4-dihydroxybenzoic acid . It is also related to or classified as ethyl ester  . It is also related to or classified as catechols  .


The molecule <smiles>O[C@@H](COP(O)(O)=O)[C@@H](O)C(O)=O</smiles> <smiles>O[C@@H](COP(O)(O)=O)[C@@H](O)C(O)=O</smiles> is 4-phospho-L-threonic acid. Its functional parent is L-threonic acid . It is also related to or classified as 4-phosphothreonic acid .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, L-phenylalanine, L-aspartic acid and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-phenylalanine and a L-glutamine.


The molecule <smiles>[3H]O[3H]</smiles> <smiles>[3H]O[3H]</smiles> is ditritium oxide.  It is also related to or classified as water  . It is also related to or classified as tritiated compound .


The molecule <smiles>CC1=CN(C(=O)NC1C2=C(C(=NC(=O)N2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N)O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)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>CN1CC(=O)N=C1N.COC1=C(C=C2C(=C1)NC=C2CCN)O</smiles> <smiles>CN1CC(=O)N=C1N.COC1=C(C=C2C(=C1)NC=C2CCN)O</smiles> is 3-(2-aminoethyl)-6-methoxy-1H-indol-5-ol 2-amino-3-methyl-4H-imidazol-5-one. Its functional parent is serotonin . It is also related to or classified as tryptamines .


The molecule <smiles>C=1C=NC=C(C1I)N</smiles> <smiles>C=1C=NC=C(C1I)N</smiles> is an aminopyridine that is 3-aminopyridine carrying an additional iodo substituent at postion 4. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organoiodine compound  . It is also related to or classified as aminopyridine .


The molecule <smiles>CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC</smiles> is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and treatment of subarachnoid hemorrhage from ruptured intracranial aneurysm. It has a role as an antihypertensive agent, a calcium channel blocker, a vasodilator agent and a cardiovascular drug. It is a dihydropyridine, a C-nitro compound, a diester, a member of dicarboxylic acids and O-substituted derivatives, a 2-methoxyethyl ester and an isopropyl ester.


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C4=C(C=CC=C4O)C=C3</smiles> is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 1 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene. It has a role as a xenobiotic metabolite.


The molecule <smiles>O=C1[C@@]([C@]2([C@](CC1)(C3=C(CC2)C(=O)C(=CC3=O)C(C)C)C)[H])(CO)C</smiles> <smiles>O=C1[C@@]([C@]2([C@](CC1)(C3=C(CC2)C(=O)C(=CC3=O)C(C)C)C)[H])(CO)C</smiles> is an abietane diterpenoid with formula C20H26O4, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as p-quinones , cyclic terpene ketone , abietane diterpenoid , carbotricyclic compound , tricyclic diterpenoid .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a cholanic acid anion that is the conjugate base of 3alpha,7beta-dihydroxy-12-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O</smiles> is a dipeptide formed from L-serine and L-tyrosine residues. It has a role as a metabolite. It is a dipeptide, a member of phenols, a primary alcohol and a secondary carboxamide. It derives from a L-serine and a L-tyrosine.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O</smiles> is a glycosyl glycoside prepared from alpha-D-glucopyranosyl and beta-D-fructofuranose residues. It has a role as a sweetening agent and a bacterial metabolite.


The molecule <smiles>CCCC(=O)C([O-])=O</smiles> <smiles>CCCC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group. Its functional parent is valerate . It is also related to or classified as oxopentanoates  . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)OC)OC</smiles> is a neolignan that is 5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran carrying additional 3,4-dimethoxyphenyl, methyl and methoxy substituents at positions 2, 3 and 7 respectively. It has a role as a plant metabolite and a fungal metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a ring assembly, an olefinic compound and a neolignan.


The molecule <smiles>CN1C=NC2=C(C1=O)NC=N2</smiles> is a methylhypoxanthine that is hypoxanthine with the methyl group at position 1. It has a role as a human urinary metabolite and a rat metabolite.


The molecule <smiles>CC1=CC(=CC2=C1C=CC(=C2C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)([O-])[O-])O)O)OC</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA.


The molecule <smiles>C1COCCOCCOCCO1</smiles> <smiles>C1COCCOCCOCCO1</smiles> is A crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms. It is also related to or classified as saturated organic heteromonocyclic parent , crown ether .


The molecule <smiles>C(=C\\C(=O)O)\\C(=C(/C(=O)O)\\Cl)\\Cl</smiles> is a 2,3-dichloromuconic acid in which both double bonds have Z geochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a (2Z,4Z)-2,3-dichloromuconate(2-).


The molecule <smiles>CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3</smiles> is a bisbenzylisoquinoline alkaloid from tubers of Stephania; stimulates recovery of immunologic function in lymphatic system after administration of antineoplastic agents or x-irradiation. It is a member of isoquinolines and a bisbenzylisoquinoline alkaloid.


The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2O)C=3C(OC)=CC=CC3O</smiles> <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2O)C=3C(OC)=CC=CC3O</smiles> is 5,2'-Dihydroxy-6,7,6'-trimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)[C@H](C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)[C@H](C)C(O)=O</smiles> is antcin C. It has the role of metabolite . It is also related to or classified as bile acid .


The molecule <smiles>C1=C(C=C(C2=NC(=O)C(=C21)NNC(=S)N)Br)Br</smiles> <smiles>C1=C(C=C(C2=NC(=O)C(=C21)NNC(=S)N)Br)Br</smiles> is [(5,7-dibromo-2-oxo-3-indolyl)amino]thiourea. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O</smiles> <smiles>CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O</smiles> is A 1,3-thiazine that is 1,3-thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions. It has the role of anxiolytic drug . It has the role of antipsychotic agent . It has the role of muscle relaxant . It is also related to or classified as lactam  . It is also related to or classified as sulfone  . It is also related to or classified as 1,3-thiazine , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is an organophosphate oxoanion resulting from deprotonation of the two phosphate OH groups of 12-aminolauroyl tripalmitoyl cardiolipin. It is a conjugate base of a 12-aminolauroyl tripalmitoyl cardiolipin.


The molecule <smiles>O1C(CC(=O)C=2C1=C(OC)C(OC)=C(O)C2O)C3=CC=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C=2C1=C(OC)C(OC)=C(O)C2O)C3=CC=C(OC)C=C3</smiles> is 5,6-Dihydroxy-7,8,4'-trimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)[C@H](C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)[C@H](C)C(O)=O</smiles> is antcin A. It has the role of metabolite . It is also related to or classified as ergostanoid .


The molecule <smiles>CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC([O-])=O</smiles> is the trioxilin anion that is the anion formed from trioxilin A3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is also related to or classified as trioxilin anion .


The molecule <smiles>O=C(O)C1OC(OC2C(OC(OC3C(O)C(OC(OCCCN)C3NC(=O)C)C)C(NC(=N)C)C2OC(=O)C)C)C(NC(=O)C)C(NC(=O)CC(O)C)C1O</smiles> <smiles>O=C(O)C1OC(OC2C(OC(OC3C(O)C(OC(OCCCN)C3NC(=O)C)C)C(NC(=N)C)C2OC(=O)C)C)C(NC(=O)C)C(NC(=O)CC(O)C)C1O</smiles> is an amino trisaccharide that consists of 2-acetamido-2,3-dideoxy-3-{[(3R)-3-hydroxybutanoyl]amino}-beta-D-glucopyranuronic acid, 3-O-acetyl-2,6-dideoxy-2-(ethanimidoylamino)-alpha-L-galactopyranose, and 3-aminopropyl 2-acetamido-2,6-dideoxy-alpha-D-glucopyranoside residues linked sequentially (1->4) and (1->3). It is a derivative of the trisaccharide repeating unit of Pseudomonas aeruginosa serotype O51 O-antigen that contains an amino propyl linker at the reducing end. It is also related to or classified as amino trisaccharide .


The molecule <smiles>CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)[C@@H](C2=CC=CC=C2)N</smiles> is an amide formed between ampicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains an ampicilloyl group. It derives from an ampicillin.


The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2O)C3=CC(O)=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2O)C3=CC(O)=C(OC)C=C3</smiles> is 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>COC(=O)C(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O</smiles> <smiles>COC(=O)C(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O</smiles> is an  ergostanoid that is the methyl ester of zhankuic acid A. It has been isolated from the fruiting bodies of  Taiwanofungus camphoratus. It has the role of plant metabolite . Its functional parent is zhankuic acid A . It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 3-oxo steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as steroid ester , ergostanoid .


The molecule <smiles>C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]</smiles> <smiles>C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]</smiles> is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O=C(O)C1OC(OC2C(OC(OC3C(O)C(OC(OCCCN)C3NC(=O)C)C)C(NC(=O)C)C2OC(=O)C)C)C(NC(=O)C)C(NC(=O)CC(O)C)C1O</smiles> <smiles>O=C(O)C1OC(OC2C(OC(OC3C(O)C(OC(OCCCN)C3NC(=O)C)C)C(NC(=O)C)C2OC(=O)C)C)C(NC(=O)C)C(NC(=O)CC(O)C)C1O</smiles> is an amino trisaccharide that consists of 2-acetamido-2,3-dideoxy-3-{[(3R)-3-hydroxybutanoyl]amino}-beta-D-glucopyranuronic acid, 2-acetamido-3-O-acetyl-2,6-dideoxy-alpha-L-galactopyranose, and 3-aminopropyl 2-acetamido-2,6-dideoxy-alpha-D-glucopyranoside residues linked sequentially (1->4) and (1->3). It is a derivative of the trisaccharide repeating unit of Pseudomonas aeruginosa serotype O51 O-antigen that contains an amino propyl linker at the reducing end and and an acetamido group instead of the acetimidamido group. It is also related to or classified as amino trisaccharide .


The molecule <smiles>C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F</smiles> is an N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-difluorobenzoyl group, while a hycrogen attached to the other nitorgen is replaced by a 3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl group. It is a benzoylurea insecticide, an organofluorine insecticide, an organochlorine insecticide, a dichlorobenzene, a N-acylurea and an aromatic ether.


The molecule <smiles>C(CCCCC)(=O)C1=C(C(=C(C=C1O)[O-])Cl)O</smiles> <smiles>C(CCCCC)(=O)C1=C(C(=C(C=C1O)[O-])Cl)O</smiles> is A phenolate anion resulting from the removal of a proton from the phenolic hydroxy group of (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. It is the major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2O)C=3C(OC)=CC=CC3O</smiles> <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2O)C=3C(OC)=CC=CC3O</smiles> is 5,2'-Dihydroxy-7,8,6'-trimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> <smiles>[H][C@@]1(CC[C@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> is Camphoratin J. It has the role of metabolite . It is also related to or classified as ergostanoid .


The molecule <smiles>C1CC2=C(C(C3=C(O2)CCCC3=O)C4=CC=C(C=C4)OS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)C1</smiles> <smiles>C1CC2=C(C(C3=C(O2)CCCC3=O)C4=CC=C(C=C4)OS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)C1</smiles> is 4-chlorobenzenesulfonic acid [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] ester. It is also related to or classified as benzenesulfonate ester  .


The molecule <smiles>OC(=O)c1cccc(n1)C([O-])=O</smiles> <smiles>OC(=O)c1cccc(n1)C([O-])=O</smiles> is A carboxypyridinecarboxylate that is the conjugate base of dipicolinic acid. It is a conjugate acid of dipicolinate(2-) . It is also related to or classified as carboxypyridinecarboxylate  .


The molecule <smiles>CC(O)(CO)C(O)=O</smiles> <smiles>CC(O)(CO)C(O)=O</smiles> is 2,3-dihydroxy-2-methylpropanoic acid. Its functional parent is propionic acid . It is a conjugate acid of 2,3-dihydroxy-2-methylpropanoate . It is also related to or classified as dihydroxy monocarboxylic acid .


The molecule <smiles>[H]C(=O)c1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> <smiles>[H]C(=O)c1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> is A cyclic tetrapyrrole that consists of porphyrin bearing several substituents including methyl, vinyl, formyl, hydroxy and hydroxyalkatrienyl. The parent of the class of cytoporphyrins. It is a conjugate acid of cytoporphyrinate . It is also related to or classified as cytoporphyrins .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@@H](CO)O)O)O)O)O</smiles> is a disaccharide that is D-mannitol in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucoside. It is an O-acyl carbohydrate and an alpha-L-fucoside. It derives from a D-mannitol.


The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(O)C2OC)C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(O)C2OC)C3=CC(OC)=C(O)C=C3</smiles> is Agestricin D. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\C=C\[C@H](C)[C@H](C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\C=C\[C@H](C)[C@H](C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is Camphoratin I. It has the role of metabolite . It is also related to or classified as ergostanoid .


The molecule <smiles>CC(C([O-])=O)c1cccc(Oc2ccccc2)c1</smiles> <smiles>CC(C([O-])=O)c1cccc(Oc2ccccc2)c1</smiles> is the conjugate base of fenoprofen. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)O)OC(=O)C(C)C)O)O)C</smiles> is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and an enoate ester. It derives from a tiglic acid and an isobutyric acid.


The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2O)C3=CC(O)=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2O)C3=CC(O)=C(OC)C=C3</smiles> is 5,3'-Dihydroxy-6,7,4'-trimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1COCCN1C2=NC(=C(S2)C=NNC(=O)C3=CC=CC=C3Cl)C4=CC=CC=C4</smiles> <smiles>C1COCCN1C2=NC(=C(S2)C=NNC(=O)C3=CC=CC=C3Cl)C4=CC=CC=C4</smiles> is 2-chloro-N-[[2-(4-morpholinyl)-4-phenyl-5-thiazolyl]methylideneamino]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H][C@@]12CCC3=C(C(=O)C[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CCC(=O)[C@H]2C</smiles> <smiles>[H][C@@]12CCC3=C(C(=O)C[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CCC(=O)[C@H]2C</smiles> is Camphoratin H. It has the role of metabolite . It is also related to or classified as ergostanoid .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)O)O)CO)O)O)CO)OS(=O)(=O)O)O)CO)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


The molecule <smiles>CC(C)OC(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)C(C)(C)C</smiles> <smiles>CC(C)OC(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)C(C)(C)C</smiles> is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]acetic acid propan-2-yl ester. It is also related to or classified as isopropyl ester  . It is also related to or classified as triazoles .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)=C(O)C(OC)=C(O)C2OC</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)=C(O)C(OC)=C(O)C2OC</smiles> is 5,7,4'-Trihydroxy-3,6,8,3'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is Camphoratin G. It has the role of metabolite . It is also related to or classified as bile acid .


The molecule <smiles>C[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C=C3)O[C@H](C)[C@H](C4=CC(=C(C=C4)O)OC)O)OC)O)OC</smiles> is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols.


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)=C(O)C(OC)=C(O)C2OC</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)=C(O)C(OC)=C(O)C2OC</smiles> is 5,7,3'-Trihydroxy-3,6,8,4'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> is Camphoratin F. It has the role of metabolite . It is also related to or classified as bile acid .


The molecule <smiles>OCCCCCCCCCCCC([O-])=O</smiles> <smiles>OCCCCCCCCCCCC([O-])=O</smiles> is the conjugate base of 12-hydroxylauric acid. It is also related to or classified as omega-hydroxy-medium-chain fatty acid anion  .


The molecule <smiles>C=1(C(=CC(Cl)=CC1Cl)Cl)OC=2C=CC(=CC2)[N+]([O-])=O</smiles> <smiles>C=1(C(=CC(Cl)=CC1Cl)Cl)OC=2C=CC(=CC2)[N+]([O-])=O</smiles> is chlornitrofen. It has the role of herbicide . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as chlorobenzenes , aromatic ether , C-nitro compound .


The molecule <smiles>CCC(/C=C/C=C\\C=C\\C(C/C=C\\C=C\\C(CCCCCC(=O)O)O)O)O</smiles> is a docosanoid that is (8E,10Z,14E,16Z,18E)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 13 and 20. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T1(1-).


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)=C(O)C(O)=C(OC)C2OC</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)=C(O)C(O)=C(OC)C2OC</smiles> is 5,6,3'-Trihydroxy-3,7,8,4'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(=O)OC</smiles> is Camphoratin E. It has the role of metabolite . It is also related to or classified as bile acid .


The molecule <smiles>[H]C12CCC3CCCCC3(C)C2([H])CCC4(C(=CC(O)(O)OS(=O)(=O)O)CCC14[H])C</smiles> <smiles>[H]C12CCC3CCCCC3(C)C2([H])CCC4(C(=CC(O)(O)OS(=O)(=O)O)CCC14[H])C</smiles> is A pregnenetriol that is sulphated at 1 of the 3 hydroxy positions at position 22. It is also related to or classified as steroid sulfate .


The molecule <smiles>C[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@H](C)[C@H]([C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)O)C)C</smiles> is a member of the class of hopanoids that is bacteriohopane-30,31,32,33,34-pentol carrying additional methyl and amino substituents at positions 3 and 35 respectively. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a primary amino compound and a pentol.


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3</smiles> is 5,3',4'-Trihydroxy-3,6,7,8-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)NC(=O)C)C3CC3</smiles> <smiles>CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)NC(=O)C)C3CC3</smiles> is N-(4-acetamidophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2(O)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is Camphoratin D. It has the role of metabolite . It is also related to or classified as cholanoid .


The molecule <smiles>CC(=CCC1=C(C=C(C2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)[O-])C</smiles> is the oxoanion obtained by selective deprotonation of the 7-hydroxy group of kievitone; major species at pH 7.3. It is a conjugate base of a kievitone.


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 5 and 7. It has a role as an antimutagen, an antioxidant and a metabolite. It is a trihydroxyflavanone and a secondary alpha-hydroxy ketone.


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=C(O)C=C(O)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=C(O)C=C(O)C=C3</smiles> is 5,2',4'-Trihydroxy-3,6,7,8-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is Camphoratin C. It has the role of metabolite . It is also related to or classified as cholanoid .


The molecule <smiles>C=1[C@H](OCC(C1O)=O)CO</smiles> <smiles>C=1[C@H](OCC(C1O)=O)CO</smiles> is A 3-pyranone with a 4,5-double bond carrying a hydroxy group at position 4 and a hydroxymethyl group at position 6. It is a conjugate acid of ascopyrone M(1-) .  It is also related to or classified as anhydrohexose  . It is also related to or classified as deoxyketohexose  . It is also related to or classified as 3-pyrones .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[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)CO)O)O)O)O)NC(=O)C)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)[C@H](CO)O)O)OP(=O)(O)OCCN)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a branched octasaccharide phosphate made up from two D-galactose residues, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester.


The molecule <smiles>C1CCC(CC1)NC(=O)C2=NOC3=C2CCCCC3</smiles> <smiles>C1CCC(CC1)NC(=O)C2=NOC3=C2CCCCC3</smiles> is N-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(OC)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(OC)=C2OC</smiles> is Hibiscetin 3,7,8,4'-tetramethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is Camphoratin B. It has the role of metabolite . It is also related to or classified as cholanoid .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1C[C@H](C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)O</smiles> is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional hydroxy group at the 15beta-position. It is a 3beta-hydroxy steroid and a 15beta-hydroxy steroid.


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C=3C=C(OC)C(OC)=C(O)C3)C(O)=CC(O)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C=3C=C(OC)C(OC)=C(O)C3)C(O)=CC(O)=C2OC</smiles> is Hibiscetin 3,8,3',4'-tetramethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is Camphoratin A, (rel)-. It has the role of metabolite . It is also related to or classified as bile acid .


The molecule <smiles>COC1=CC=CC(=C1)NC(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]</smiles> <smiles>COC1=CC=CC(=C1)NC(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is N-(3-methoxyphenyl)-3-(4-nitrophenyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>CCCCCCCCC[C@@H](O)CC(O)=O</smiles> <smiles>CCCCCCCCC[C@@H](O)CC(O)=O</smiles> is the (R)-enantiomer of 3-hydroxylauric acid. An intermediate in fatty acid biosynthesis. It has the role of human metabolite . It is also related to or classified as 3-hydroxylauric acid  . It is also related to or classified as (3R)-3-hydroxy fatty acid  .


The molecule <smiles>CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br</smiles> is a tertiary amino compound that is the 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a tertiary amino compound and an organobromine compound. It contains a bromazine hydrochloride.


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C=3C(O)=CC(O)=C(OC)C3)C(O)=CC(OC)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C=3C(O)=CC(O)=C(OC)C3)C(O)=CC(OC)=C2OC</smiles> is 5,2',4'-Trihydroxy-3,7,8,5'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c2OC(C)(C)C=Cc2c1O</smiles> <smiles>CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c2OC(C)(C)C=Cc2c1O</smiles> is Yungensin F. It has the role of metabolite . It is also related to or classified as 1-benzopyran .


The molecule <smiles>C1=CC=C(C=C1)C=CC=NNC2=CC(=C(C=C2)Cl)C(=O)O</smiles> <smiles>C1=CC=C(C=C1)C=CC=NNC2=CC(=C(C=C2)Cl)C(=O)O</smiles> is 2-chloro-5-(2-cinnamylidenehydrazinyl)benzoic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as benzoic acids .


The molecule <smiles>NNCCO</smiles> <smiles>NNCCO</smiles> is 2-hydrazinoethanol. It has the role of herbicide . Its functional parent is ethanol . It is also related to or classified as hydrazines  .


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-caffeic acid. The major specides at pH 7.3. It derives from a trans-caffeate. It is a conjugate base of a 4-O-beta-D-glucosyl-trans-caffeic acid.


The molecule <smiles>[51Cr]</smiles> <smiles>[51Cr]</smiles> is A synthetic radioactive isotope of chromium having a half-life of 27.7 days and decaying by electron capture with emission of gamma rays (0.32 MeV); it is used to label red blood cells for measurement of mass or volume, survival time, and sequestration studies, for the diagnosis of gastrointestinal bleeding, and to label platelets to study their survival. It has the role of radioactive label . It is also related to or classified as chromium atom  .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C=3C(O)=CC(OC)=C(O)C3)=C(O)C(OC)=C(OC)C2</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C=3C(O)=CC(OC)=C(O)C3)=C(O)C(OC)=C(OC)C2</smiles> is 5-O-Demethylapulein. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCC(=O)c1c(O)c(C\C=C(/C)CCC=C(C)C)c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O</smiles> <smiles>CCCC(=O)c1c(O)c(C\C=C(/C)CCC=C(C)C)c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O</smiles> is Yungensin E. It has the role of metabolite . Its functional parent is phloroglucinol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCCCCCC(O)CC([O-])=O</smiles> <smiles>CCCCCCCCCC(O)CC([O-])=O</smiles> is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is dodecanoate . It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as 3-hydroxy fatty acid anion  .


The molecule <smiles>Oc1cccc(-c2ccc(Cl)cc2)c1O</smiles> <smiles>Oc1cccc(-c2ccc(Cl)cc2)c1O</smiles> is A member of the class of hydroxybiphenyls that is catechol in which the hydrogen at position 3 is replaced by a p-chlorophenyl group. Its functional parent is biphenyl-2,3-diol . Its functional parent is 4-chlorobiphenyl . It is also related to or classified as diol  . It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as catechols  . It is also related to or classified as monochlorobenzenes .


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


The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is a member of the class of phosphocholines that is the chloine ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has a role as a human metabolite, a psychotropic drug, a neuroprotective agent, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a member of phosphocholines and a member of nucleotide-(amino alcohol)s. It derives from a CDP. It is a conjugate base of a CDP-choline(1+).


The molecule <smiles>C12=CC=CC=C1NC(=C2)C(=O)N[C@@H](CC=3C=CC=C(C3)F)C(N[C@H](C(=O)[H])C[C@H]4C(NCC4)=O)=O</smiles> <smiles>C12=CC=CC=C1NC(=C2)C(=O)N[C@@H](CC=3C=CC=C(C3)F)C(N[C@H](C(=O)[H])C[C@H]4C(NCC4)=O)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-fluoro-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.72 muM). It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as aldehyde  . It is also related to or classified as oligopeptide  .  It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as indolecarboxamide .


The molecule <smiles>O1C(C=2C(OC)=CC(OC)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> <smiles>O1C(C=2C(OC)=CC(OC)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,5'-Trihydroxy-3,6,2',4'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCC(=O)c1c(O)c(CC=C(C)C)c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O</smiles> <smiles>CCCC(=O)c1c(O)c(CC=C(C)C)c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O</smiles> is Yungensin D. It has the role of metabolite . Its functional parent is phloroglucinol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCCCCCC(O)CC(O)=O</smiles> <smiles>CCCCCCCCCC(O)CC(O)=O</smiles> is A medium-chain fatty acid that is the 3-hydroxylated derivative of lauric acid;  associated with fatty acid metabolic disorders. Its functional parent is dodecanoic acid . It is a conjugate acid of 3-hydroxylaurate . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as 3-hydroxy fatty acid  .


The molecule <smiles>C1CC(CCC1C[NH3+])C(=O)OC2=CC=C(C=C2)CCC(=O)[O-]</smiles> is zwitterionic form of cetraxate arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a cetraxate.


The molecule <smiles>CCOC(=O)C1=CC2=C(N1CC(=O)NCCC3=CC=CC=C3)C=C(S2)C</smiles> <smiles>CCOC(=O)C1=CC2=C(N1CC(=O)NCCC3=CC=CC=C3)C=C(S2)C</smiles> is 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]-5-thieno[3,2-b]pyrrolecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>O1C(C=2C(OC)=CC(OC)=C(O)C2)=C(OC)C(=O)C=3C1=CC(OC)=C(O)C3O</smiles> <smiles>O1C(C=2C(OC)=CC(OC)=C(O)C2)=C(OC)C(=O)C=3C1=CC(OC)=C(O)C3O</smiles> is 5,6,5'-Trihydroxy-3,7,2',4'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(CCC=C(C)C)Oc12</smiles> <smiles>CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(CCC=C(C)C)Oc12</smiles> is Yungensin C. It has the role of metabolite . It is also related to or classified as butanone .


The molecule <smiles>CC(C=C)(C=O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(2-formyl-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione.


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is isoscutellarein attached to a beta-D-glucopyranosyl moiety at position 6 via a C-glycosidic linkage. Isolated from the rhizomes of Iris pseudopumila, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from an isoscutellarein.


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(O)=C(OC)C(O)=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(O)=C(OC)C(O)=C3</smiles> is Gardenin E. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(C)Oc12</smiles> <smiles>CCCCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(C)Oc12</smiles> is Yungensin B. It has the role of metabolite . It is also related to or classified as 1-benzopyran .


The molecule <smiles>CCOC(=O)CC(C1=CC=CC=C1Cl)NC2=NC(=NC(=N2)N3CCOCC3)N4CCOCC4</smiles> <smiles>CCOC(=O)CC(C1=CC=CC=C1Cl)NC2=NC(=NC(=N2)N3CCOCC3)N4CCOCC4</smiles> is 3-[[4,6-bis(4-morpholinyl)-1,3,5-triazin-2-yl]amino]-3-(2-chlorophenyl)propanoic acid ethyl ester. It is also related to or classified as 1,3,5-triazines , aromatic amine .


The molecule <smiles>CCCCCCCCCC[C@H](O)C(O)=O</smiles> <smiles>CCCCCCCCCC[C@H](O)C(O)=O</smiles> is the (S)-enantiomer of 2-hydroxylauric acid. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  . It is also related to or classified as 2-hydroxydodecanoic acid  .


The molecule <smiles>CCCCCCCC[C@@H](O)CCC(O)=O</smiles> <smiles>CCCCCCCC[C@@H](O)CCC(O)=O</smiles> is an optically active form of 4-hydroxylauric acid having (R)-configuration. It is also related to or classified as 4-hydroxylauric acid  .


The molecule <smiles>CCNC1=CC=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(C=C3)NCC.Cl</smiles> is a hydrochloride obtained by combining Hoffman's violet free base with one molar equivalent of hydrogen chloride. A specific stain for animal chromosomes. It has a role as a fluorochrome and a histological dye.


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C=C(OC)C(OC)=C(O)C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C=C(OC)C(OC)=C(O)C3</smiles> is Scaposin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(C)Oc12</smiles> <smiles>CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(C)Oc12</smiles> is Yungensin A. It has the role of metabolite . It is also related to or classified as 1-benzopyran .


The molecule <smiles>C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O</smiles> is cytosine substituted at the 1 position by a 3-hydroxy-2-(phosphonomethoxy)propyl group (S configuration). A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has a role as an antiviral drug, an antineoplastic agent, an anti-HIV agent and a photosensitizing agent. It is a pyrimidone and a member of phosphonic acids. It is a conjugate acid of a cidofovir(2-) and a cidofovir(1-).


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C=3C(O)=CC(O)=C(OC)C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C=3C(O)=CC(O)=C(OC)C3</smiles> is Agecorynin D. It is also related to or classified as ether  . It is also related to or classified as flavonoids .