The molecule <smiles>CC1=CC(=O)[C@]2([C@@H]([C@@H]1O)O2)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CO</smiles> is a class I yanuthone that is 7-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a primary alcohol and a secondary alcohol. It derives from a 7-deacetoxyyanuthone A.


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


The molecule <smiles>C([C@@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O</smiles> is the D-erythro-stereoisomer of isocitric acid. It is a conjugate acid of a D-erythro-isocitrate(3-). It is an enantiomer of a L-erythro-isocitric acid.


The molecule <smiles>OC1CC([O-])=CC(=O)C1</smiles> <smiles>OC1CC([O-])=CC(=O)C1</smiles> is an organic anion that is the conjugate base of dihydrophloroglucinol, obtained by deprotonation of the enolic hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC3=CN=CN3)C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a tetrapeptide composed of L-asparagine, L-tryptophan, L-cysteine and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-tryptophan, a L-cysteine and a L-histidine.


The molecule <smiles>CCCCCCCCCCCCCCC(C)C(=O)O</smiles> is a methyl-branched fatty acid that is hexadecanoic (palmitic) acid bearing a methyl substituent at position 2. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 2-methylhexadecanoate.


The molecule <smiles>C(CCNC(=O)CC[C@@H](C(=O)O)N)CN</smiles> is a gamma-glutamylputrescine, a L-glutamine derivative and a non-proteinogenic L-alpha-amino acid. It has a role as an Escherichia coli metabolite. It is a conjugate base of a gamma-L-glutamylputrescinium(1+).


The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O</smiles> is a digalacturonic acid in which an alpha-D-galactopyranuronic acid unit is joined to a D-galactopyranuronic acid unit via an alpha-(1->4)-linkage. It is a conjugate acid of an alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-).


The molecule <smiles>COC1=C(C=C(C=C1)C=CC(=O)C2C(=O)NC(=O)N(C2=O)CCC3=CCCCC3)OC</smiles> <smiles>COC1=C(C=C(C=C1)C=CC(=O)C2C(=O)NC(=O)N(C2=O)CCC3=CCCCC3)OC</smiles> is LSM-24504. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O</smiles> is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 4 have been converted to the corresponding beta-D-galactopyranoside and beta-D-glucopyranoside, respectively. It is a trisaccharide, a beta-D-glucoside and a beta-D-galactoside. It derives from a beta-D-Galp-(1->2)-beta-D-Galp.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CC4=CC=CC=C4)CC(=O)[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (R)-2-benzylsuccinyl-CoA. It is a conjugate base of a (R)-2-benzylsuccinyl-CoA.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])OC[C@@H]4[C@@H]5[C@H]([C@@H](O4)N6C=NC7=C(N=CN=C76)N)OP(=O)(O5)[O-])O)N</smiles> is a linear 5'-hydroxy-diadenylate with a cyclic 2',3' phosphate terminus; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion.


The molecule <smiles>C[C@@H](C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O</smiles> is a monocarboxylic acid that is (S)-hydratropic acid substituted at position 3 on the phenyl ring by a benzoyl group. A cyclooxygenase inhibitor, it is used to relieve short-term pain, such as muscular pain, dental pain and dysmenorrhoea. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid and a member of benzophenones. It derives from a (S)-hydratropic acid.


The molecule <smiles>CCCCCCCC/C=C\\CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-3-oxohexadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (7Z)-3-oxohexadecenoyl-CoA(4-).


The molecule <smiles>C[C@@H]1C[C@H]2C(=C(C1)C[C@H]3CCC[C@H](N3)CC4=C5CCCN([C@H]5C[C@H](C4)C)C(=O)C)CCCN2C(=O)C</smiles> is an alkaloid that consists of piperidine substituted by [1-acetyl-7-methyl-1,2,3,4,6,7,8,8a-octahydroquinolin-5-yl]methyl moieties at positions 2 and 6 respectively. Isolated from Lycopodium hamiltonii, it exhibits acetylcholinesterase inhibitory activity. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an alkaloid, a member of isoquinolines, a member of acetamides and a member of piperidines.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is the N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is beta-D-glucosaminyl-(1->4)-D-glucosamine . It is also related to or classified as N,N'-diacetylchitobioses .


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


The molecule <smiles>CC(C)(C)C(=O)C=C1NC(=O)C(=CC2=CC(=C(C=C2)OC)O)S1</smiles> <smiles>CC(C)(C)C(=O)C=C1NC(=O)C(=CC2=CC(=C(C=C2)OC)O)S1</smiles> is 2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-thiazolidinone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@]1(O)CCC3)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N3[C@]1(O)CCC3)CCC2</smiles> is Pelopurin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN(CC(=O)[O-])C(=N)N</smiles> is a monocarboxylic acid anion that is the conjugate base of creatine, obtained by deprotonation of the carboxy group. It is a conjugate base of a creatine and a creatine zwitterion.


The molecule <smiles>CCSCCSP(=O)(OC)OC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an acaricide, an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-(ethylsulfanyl)ethanethiol.


The molecule <smiles>C1[C@H](NC(=O)NC1=O)C(=O)[O-]</smiles> is a dihydroorotate that is the conjugate base of (S)-dihydroorotic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-dihydroorotic acid.


The molecule <smiles>C[C@H]1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O</smiles> is a tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5-methyltetrahydrosarcinapterin; major species at pH 7.3. It is a tricarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-methyltetrahydrosarcinapterin.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.


The molecule <smiles>CC[N+](=C1C=CC2=C(C=C(OC2=C1)C(C)(C)C)/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)CC</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.


The molecule <smiles>CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl)OC</smiles> is a pyrimidine compound having a 2-methoxy-4-(4-methylpiperazin-1-yl)anilino group at the 2-position, a 3-(acryloylamino)phenoxy group at the 4-position, and a chloro substituent at the 5-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of pyrimidines, a member of piperazines and an organochlorine compound.


The molecule <smiles>C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-]</smiles> is the tetracarboxylic acid anion formed by deprotonation of three of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate base of an EDTA(2-).


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9S,10R)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)O)F</smiles> <smiles>C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)O)F</smiles> is 2-[(2S,3S,6R)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl</smiles> is a dichlorobiphenyl that is chlorobenzene in which the hydrogen at position 2 has been replaced by a 4-chlorophenyl group. It is a dichlorobiphenyl and a member of monochlorobenzenes.


The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br)C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is 2',4',5',7'-tetrabromofluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. It has a role as a fluorochrome and a histological dye. It is an organobromine compound and an organic sodium salt. It contains a 2',4',5',7'-tetrabromofluorescein(2-).


The molecule <smiles>COC1=NC=CC(=N1)C2=C(N=CN2C3CCC(CC3)O)C4=CC=C(C=C4)F</smiles> is a member of the class of imidazoles carrying 4-hydroxycyclohexyl, 4-fluorophenyl and 2-methoxypyrimidin-4-yl substituents at positions 1, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of cyclohexanols, a member of imidazoles, a member of pyrimidines, an aromatic ether, a member of monofluorobenzenes and a secondary alcohol.


The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is 4-aminoazobenzene-3,4'-disulfonic acid in which the protons of both of the sulfo groups have been replaced by sodium ions. It is used as a biological stain. It was formerly used as a food coloring agent (E105), but its use in food or drinks is now forbidden. It has a role as a histological dye. It contains a 4-aminoazobenzene-3,4'-disulfonate.


The molecule <smiles>C1CCC(C1)NC(=O)NC[C@H]2[C@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> <smiles>C1CCC(C1)NC(=O)NC[C@H]2[C@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> is 1-cyclopentyl-3-[[(2R,3R,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)[C@]1(C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-40611. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 4-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid.


The molecule <smiles>CNCC(=O)N[C@H](CO)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(N)=O)N1C=CC(N)=NC1=O</smiles> <smiles>CNCC(=O)N[C@H](CO)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(N)=O)N1C=CC(N)=NC1=O</smiles> is A peptidyl nucleoside antibiotic which functions as a specific inhibitor of protein synthesis by binding ribosomal peptidyl transferase. It has the role of fungicide . It has the role of nucleoside antibiotic . It has the role of antimicrobial agent . It has the role of protein synthesis inhibitor . It has the role of EC 2.3.2.* (aminoacyltransferase) inhibitor . It has the role of bacterial metabolite . Its functional parent is cytosine . Its functional parent is serine . It is also related to or classified as oligopeptide  . It is also related to or classified as pyrimidine nucleoside , triol .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)N</smiles> is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, lysyl, tryptophyl, lysyl, alanyl, isoleucyl, leucyl, aspartyl, alanyl, valyl, lysyl, lysyl, valyl, and isoleucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa analis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.


The molecule <smiles>CC(=CCC1=C(C2=C(N1)C=C(C=C2)O)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C</smiles> is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and hydroxy groups respectively. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F.


The molecule <smiles>C[C@@H](CCO)O</smiles> is a butane-1,3-diol of S-configuration. It is an enantiomer of a (R)-butane-1,3-diol. It derives from a hydride of a butane.


The molecule <smiles>C1[C@@]([C@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC=C(C=C3)O)O</smiles> is a homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4S-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol.


The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]</smiles> is A steroid sulfate oxoanion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3alpha,17beta-diol disulfate. It is also related to or classified as 5alpha-androstane-3alpha,17beta-diol disulfate anion .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC(=O)O)N</smiles> is an L-aspartic acid derivative that is the amide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a N-(2-naphthyl)carboxamide and a L-aspartic acid derivative. It is a conjugate acid of a N-(alpha-L-aspartyl)-2-naphthylamine(1-).


The molecule <smiles>C(CCCCCCC(CC(=O)[O-])O)CCCCCCO</smiles> is a hydroxy fatty acid anion that is the conjugate base of 3,16-dihydroxyhexadecanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It derives from a hexadecanoate. It is a conjugate base of a 3,16-dihydroxyhexadecanoic acid.


The molecule <smiles>CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@@H]1N2C(=O)C5=CC=NC=C5)CO</smiles> <smiles>CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@@H]1N2C(=O)C5=CC=NC=C5)CO</smiles> is LSM-14259. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C1CN(CCN1CC/C=C/2\\C3C=C(C=CC3SC4=CC=CC=C42)C(F)(F)F)CCO</smiles> is a thioxanthene derivative having a trifluoromethyl substituent at the 2-position and a 3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a dopaminergic antagonist, an alpha-adrenergic antagonist, an anxiolytic drug, an antidepressant, a first generation antipsychotic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a N-alkylpiperazine, a member of thioxanthenes, a fluorine molecular entity and a primary alcohol.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\CCCC(=O)O)O</smiles> is a HEPE that is (5Z,7E,11Z,14Z,17Z)-icosapentaenoic acid carrying a hydroxy substituent at position 9. It has a role as a marine metabolite. It is a conjugate acid of a 9-HEPE(1-).


The molecule <smiles>C[C@@H]1CC(=O)[C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-actinospectose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a TDP-actinospectose.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.[W]</smiles> is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of tungsten-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is an organophosphate oxoanion and a W-molybdopterin cofactor. It is a conjugate base of a tungsten-bis(molybdopterin guanine dinucleotide).


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO</smiles> is an icosatetraenoic acid in which the double bonds are located at the 6-7, 8-9, 11-12, and 14-15 positions and have E, Z, Z, and Z geometry, respectively, and in which the pro-S hydrogen is substituted by a hydroperoxy group. It has a role as a mouse metabolite. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5(S)-HPETE(1-).


The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> is 2-[(3R,6aR,8R,10aR)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


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


The molecule <smiles>CC(=CCC[C@@](C)(C=C)OC(=O)C)C</smiles> is the (S)-enantiomer of linalyl acetate. It has a role as a plant metabolite and a volatile oil component. It is an enantiomer of a (R)-linalyl acetate.


The molecule <smiles>CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CCCC2=O)O</smiles> is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(tert-butylamino)-2-hydroxypropoxy group (the S-enantiomer). A non-selective beta-adrenergic antagonist used (as its hydrochloride salt) for treatment of glaucoma. It has a role as an antiglaucoma drug and a beta-adrenergic antagonist. It is a propanolamine, a cyclic ketone and an aromatic ether. It is a conjugate acid of a levobunolol(1+). It derives from a hydride of a tetralin.


The molecule <smiles>COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(S3)[N+](=O)[O-]</smiles> is a sulfonamide that is a 3-methoxypyrazin-2-yl derivative of (E)-N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide. Necrosulfonamide specifically blocks necrosis downstream of the activation of RIP3 (the receptor-interacting serine-threonine kinase 3), a key signalling molecule in the programmed necrosis (necroptosis) pathway. It is a sulfonamide, a member of pyrazines and a member of thiophenes.


The molecule <smiles>O(P(=O)(OCC[NH3+])[O-])C[C@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCC/C=C\CCCCCC)=O</smiles> <smiles>O(P(=O)(OCC[NH3+])[O-])C[C@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCC/C=C\CCCCCC)=O</smiles> is A phosphatidylethanolamine 37:5 zwitterion in which the acyl groups at positions 1 and 2 are specified as 10Z-heptadecenoyl and arachidonoyl respectively. It is also related to or classified as phosphatidylethanolamine 37:5 zwitterion  . It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the acyl group is specified as tetradecanoyl (myristoyl) It is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a tetradecanoate ester. It is a conjugate acid of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and an octadecanoic acid.


The molecule <smiles>C1CCCC(CCC1)NC(=O)CN2CCCN(C2=O)CC3=C(C=C(C=C3)F)Cl</smiles> <smiles>C1CCCC(CCC1)NC(=O)CN2CCCN(C2=O)CC3=C(C=C(C=C3)F)Cl</smiles> is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cyclooctylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C</smiles> <smiles>CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C</smiles> is LSM-14268. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-L-rhamnose; major species at pH 7.3. It is a conjugate base of a dTDP-L-rhamnose.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)OC)O</smiles> is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a tetrasaccharide derivative, an enol, an enone and a glycoside. It derives from a curcumin.


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C</smiles> is a diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has a role as a phytotoxin. It is a pyrrolidinone, a dicarboximide, a diterpene alkaloid, an organic heteropolycyclic compound, an ether, a tertiary alcohol, a tertiary amino compound and a benzoate ester. It derives from a hydride of an aconitane.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)CCC2=CC=C(C=C2)O</smiles> is a stilbenoid that is ethane in which one of the hydrogens is replaced by a 4-hydroxyphenyl group and one of the hydrogens of the remaining methyl group is replaced by a 4-hydroxy-3,5-dimethoxyphenyl group. It is a member of phenols and a stilbenoid.


The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O)C5=CC=C(C=C5)OCCCCCS(=O)(=O)CCCC(C(F)(F)F)(F)F</smiles> is a 17beta-hydroxy steroid that is 17beta-estradiol in the the hydrogen at the 11beta position has been replaced by a p-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl group. RU 58668 is a pure anti-estrogen that downregulates estrogen receptor expression (IC50 = 0.04 nM). It has a role as an antineoplastic agent, an anti-estrogen and an estrogen receptor antagonist. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, a sulfone, an organofluorine compound and an aromatic ether.


The molecule <smiles>CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)O)O)O</smiles> is a hydroxycoumarin that is novobiocin lacking the 3-O-carbamoyl and 4-O-methyl groups from the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hexoside, a hydroxycoumarin and a monosaccharide derivative. It is a conjugate acid of a desmethyldescarbamoylnovobiocin(1-).


The molecule <smiles>C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)CCC(=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</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid. It derives from a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid. It is a conjugate acid of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA(4-).


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


The molecule <smiles>C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt composed of sodium and nitrilotriacetate ions in a 3:1 ratio. It has a role as a carcinogenic agent and a nephrotoxic agent. It contains a nitrilotriacetate(3-).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 6'-phosphate; major species at pH 7.3. It is a conjugate base of a maltose 6'-phosphate.


The molecule <smiles>COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2C(=O)C4CC4)CO</smiles> <smiles>COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2C(=O)C4CC4)CO</smiles> is LSM-13069.  It is also related to or classified as carboxylic acid  . It is also related to or classified as pyrrolidinecarboxylic acid .


The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=C(C=C3)N(CC)CC</smiles> is an iminium ion that is the cationic component of the histological dye 'ethyl violet'. It has a role as a fluorochrome and a histological dye.


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is a sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphinganine respectively. It has a role as a human metabolite and a mouse metabolite. It is a sphingomyelin 34:0 and a N-acylsphinganine-1-phosphocholine. It derives from a hexadecanoic acid.


The molecule <smiles>C1CCC(CC1)/C=C/C=C/C=C/C(=O)NC2=C[C@](C=CC2=O)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O</smiles> is a tertiary alcohol that is protoasukamycin in which the 2,4-disubstituted phenol moiety has been oxidised to give the corresponding 2,4-disubstituted 4-hydroxycyclohexa-2,5-dienone. It is a precursor in the biosynthesis of asukamycin. It has a role as a bacterial metabolite. It is an enamide, a polyketide, a tertiary alcohol, an enol, an enone, a cyclic ketone and a secondary carboxamide. It derives from a protoasukamycin.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as oleoyl. It has a role as a human metabolite and a glycine transporter 2 inhibitor. It derives from an oleic acid.


The molecule <smiles>CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6</smiles> is a sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a sulfonamide, a member of piperazines, a member of morpholines, a member of indazoles and a thienopyrimidine.


The molecule <smiles>OC(=O)c1cncc(c1)C(O)=O</smiles> <smiles>OC(=O)c1cncc(c1)C(O)=O</smiles> is dinicotinic acid. It is a conjugate acid of dinicotinate(1-) . It is also related to or classified as pyridinedicarboxylic acid .


The molecule <smiles>CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C(=O)COC(=O)CN3C=NC4=CC=CC=C43</smiles> <smiles>CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C(=O)COC(=O)CN3C=NC4=CC=CC=C43</smiles> is 2-(1-benzimidazolyl)acetic acid [2-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester. It is also related to or classified as alpha-amino acid ester  .


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


The molecule <smiles>[H][C@]1([C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O)[S@@](C)=O</smiles> <smiles>[H][C@]1([C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O)[S@@](C)=O</smiles> is an amino cyclitol that is cyclopentane substituted by hydroxy groups at positions 1, 2 and 3, by an amino group at positon 4, and by a methylsulfinyl group at position 5 (the 1R,2R,3R,4S,5R-stereoisomer). It is isolated from the soil bacterium Streptoverticillium verticillium. It has the role of EC 3.2.1.24 (alpha-mannosidase) inhibitor . It has the role of EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor . It has the role of bacterial metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as triol , amino cyclitol .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)[O-]</smiles> is an EET(1-) that is the conjugate base of 5,6-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5,6-EET.


The molecule <smiles>C=1C(=CC=C(C1)OS([O-])(=O)=O)CC=C</smiles> <smiles>C=1C(=CC=C(C1)OS([O-])(=O)=O)CC=C</smiles> is A phenyl sulfate oxoanion that is the conjugate base of chavicol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)/C(=C/CC(=O)[O-])/S)O</smiles> is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA. It is a conjugate base of a (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA. It is a tautomer of a 4-carboxylato-2-thioxobutanoyl-CoA(5-).


The molecule <smiles>CC1(C([N+](=C(N1[O])C2=CC=C(C=C2)C(=O)[O-])[O-])(C)C)C.[K+]</smiles> is a potassium salt having 2-(4-carboxylatophenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide as the counterion. It has a role as a radical scavenger and an apoptosis inhibitor. It is a potassium salt and an organic radical. It contains a carboxylato-PTIO.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diglyceride obtained by the formal acylation of positions 1 and 2 of glycerol by hexadecanoic (palmitic) acid. It is a 1,2-diglyceride and a dihexadecanoylglycerol. It derives from a hexadecanoic acid.


The molecule <smiles>C[NH2+]C</smiles> is an organic cation that is the conjugate acid of dimethylamine; major species at pH 7.3. It is an organic cation and a secondary aliphatic ammonium ion. It is a conjugate acid of a dimethylamine.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is tetracos-15-enoyl. A constituent of natural ganglioside GM2.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N</smiles> is zwitterionic form of streptidine 6-phosphate having an anionic phosphate group and protonated guanidino groups; major species at pH 7.3 It is a tautomer of a streptidine 6-phosphate.


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]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H](C[C@@](O[C@@H]5[C@@H](CO)O)(C(=O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)O[C@@]8(C[C@H]([C@H]([C@H](O8)[C@@H](CO)O)O)O)C(=O)O)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO)O)O)CO)O)O</smiles> is a ten-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo, one N-acetylglucosamine and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS). It is a glucosamine oligosaccharide and an oligosaccharide phosphate.


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)C(=O)[O-]</smiles> is a chlorobenzoate obtained by deprotonation of the carboxy group of 2,4-dichlorobenzoic acid. It has a role as a bacterial metabolite. It derives from a benzoate. It is a conjugate base of a 2,4-dichlorobenzoic acid.


The molecule <smiles>C1[C@H]([C@@H](C([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N</smiles> is a kanamycin that is kanamycin X in which the 3''-amino group has been replaced by a hydroxy group. It derives from a kanamycin X. It is a conjugate acid of a 3''-deamino-3''-hydroxykanamycin X(2+).


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)C)O</smiles> is a N-acetyl-L-amino acid that is the N-acetyl derivative of L-threonine. It is a L-threonine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-threoninate.


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a dihydroxyflavone that is tricin 4'-O-(threo-beta-guaiacylglyceryl) ether in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a monohydroxyflavone and a glycosyloxyflavone. It derives from a 3',5'-di-O-methyltricetin and a (+)-(7S,8S)-guaiacylglycerol.


The molecule <smiles>OCCCCCCCCCC([O-])=O</smiles> <smiles>OCCCCCCCCCC([O-])=O</smiles> is the conjugate base of 10-hydroxycapric acid. It is also related to or classified as omega-hydroxy-medium-chain fatty acid anion  .


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](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)O[C@@H]6[C@H]([C@H](O[C@@H]([C@@H]6O)CO)O)NC(=O)C)CO)CO)O)CO)CO)O)CO)O)O</smiles> is a linear amino hexasaccharide comprising a (1->3), (1->4), (1->3), (1->4), (1->3) sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCC[C@@H](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 (2R)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2R)-2-methyltetradecanoyl-CoA; major species at pH 7.3 It is a (2R)-2-methylacyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2R)-2-methyltetradecanoyl-CoA.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is dianion of ditrans,polycis-undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-undecaprenyl phosphate.


The molecule <smiles>CCOC(=O)C1=CC2=CC3=C(C=C2OC1=O)N(C(CC3C)(C)C)CCCC(=O)O</smiles> is a member of 7-aminocoumarins, a dicarboxylic acid monoester, an ethyl ester and an organic heterotricyclic compound. It has a role as a fluorochrome.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is any branched trisaccharide consisting of D-galactopyranose having an L-fucosyl residue at the 2-position and a D-galactosyl residue at the 3-position.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#7-CoA; major species at pH 7.3. It is a conjugate base of an oscr#7-CoA.


The molecule <smiles>C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H]6CCC(=O)/C(=C/7\\[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)O)/[N-]7)CC(=O)O)CCC(=O)O)/C6=N5)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni]</smiles> is a nickel tetrapyrrole found only in methanogenic Archaea. It is the prosthetic group of the enzyme methyl coenzyme M reductase which catalyses the release of methane in the final step of methanogenesis. It has a role as a prosthetic group and a cofactor. It is a conjugate acid of a coenzyme F430(5-).


The molecule <smiles>CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is an amino cyclitol that is cyclopentane substituted by hydroxy groups at positions 1, 2 and 3, by an amino group at positon 4, and by a methylsulfanediyl group at position 5 (the 1R,2R,3R,4S,5R-stereoisomer). It is isolated from the soil bacterium Streptoverticillium verticillium. It has the role of EC 3.2.1.24 (alpha-mannosidase) inhibitor . It has the role of EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor . It has the role of bacterial metabolite .   It is also related to or classified as methyl sulfide  . It is also related to or classified as triol , amino cyclitol .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]</smiles> is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. Its functional parent is 5alpha-androstane-3beta,17beta-diol . It is a conjugate acid of 5alpha-androstane-3alpha,17beta-diol disulfate anion . It is a conjugate acid of 5alpha-androstane-3alpha,17beta-diol disulfate(2-) . It is also related to or classified as androstane sulfate .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> is A steroid that consists of androstane having double bonds at positions 1 and 4 and two keto groups at positions 3 and 17. It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3-oxo-Delta(1) steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  .


The molecule <smiles>O(P(=O)(OCC[NH3+])[O-])C[C@H](O)COC(CCCCCCCC/C=C\CCCCCC)=O</smiles> <smiles>O(P(=O)(OCC[NH3+])[O-])C[C@H](O)COC(CCCCCCCC/C=C\CCCCCC)=O</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O</smiles> is a C21-steroid that is cortisol bearing an additional hydroxy substituent at the 6beta-position. In humans, it is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. It has a role as a mammalian metabolite, a human metabolite and a probe. It is a C21-steroid, a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisol.


The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C4C(=O)C5=C(OC=6C(OC)=CC=C(C6C5=O)OC)C(C4=CC=C3C2OC7OC(C(OC)C(C7OC)OC)C)=O)C</smiles> <smiles>O=C1OC(CC=2C1=C(O)C3=C4C(=O)C5=C(OC=6C(OC)=CC=C(C6C5=O)OC)C(C4=CC=C3C2OC7OC(C(OC)C(C7OC)OC)C)=O)C</smiles> is 3-hydroxy-19,22-dimethoxy-7-methyl-10-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,12,16(25),18,20,22-nonaene-5,15,24,26-tetrone. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CCC(=O)N)C(=O)[O-]</smiles> is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine.


The molecule <smiles>CC1=C(C(=[NH+]C1C=C)/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C(C=[NH+]4)C=C)C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])C)C=C</smiles> is an iminium betaine resulting from a transfer of two protons from the carboxy groups to the imino groups of anaerobilin; major species at pH 7.3. It is a tautomer of an anaerobilin.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>[H+].O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O</smiles> <smiles>[H+].O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O</smiles> is A dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid. Its functional parent is D-glucarate(1-) . It is a conjugate acid of 5-dehydro-4-deoxy-D-glucarate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having palmitoyl (hexadecanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is isovitexin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively It has a role as a metabolite. It is a C-glycosyl compound, a monohydroxyflavone, a cinnamate ester, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and an isovitexin.


The molecule <smiles>[O-][Br](=O)(=O)=O</smiles> <smiles>[O-][Br](=O)(=O)=O</smiles> is A monovalent inorganic anion obtained by deprotonation of perbromic acid. It is also related to or classified as bromine oxoanion , monovalent inorganic anion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an anti-inflammatory agent. It derives from a linoleic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O</smiles> is an N-acylserotonin obtained by formal condensation of the carboxy group of arachidonic acid with the primary amino group of serotonin. It has a role as a human metabolite, a signalling molecule, an antioxidant, an anti-inflammatory agent, an anticonvulsant, a capsaicin receptor antagonist and an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a member of phenols and a N-acylserotonin. It derives from an arachidonic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H](C(O2)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding alpha-D-mannopyranoside. It derives from an alpha-D-Manp-(1->2)-D-Manp and an alpha-D-Manp-(1->6)-D-Manp.


The molecule <smiles>C1=CC(=C(C=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 3,4-dihydroxybenzoyl group. It is an O-acyl carbohydrate, a benzoate ester, a beta-D-glucoside and a monosaccharide derivative. It derives from a 3,4-dihydroxybenzoic acid.


The molecule <smiles>CCCCCCCCCCCCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion. It has a role as a xenobiotic. It is a conjugate base of a dodecyl hydrogen sulfate.


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


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is (3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is an ultra-long-chain fatty acid anion that is the conjugate base of dotriacontanoic acid (lacceroic acid), obtained by deprotonation of the carboxy group. It is a straight-chain saturated fatty acid anion and an ultra-long-chain fatty acid anion. It derives from a 3-oxodotriacontanoyl-CoA(4-). It is a conjugate base of a dotriacontanoic acid.


The molecule <smiles>COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O</smiles> <smiles>COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O</smiles> is 2-[(3R,6aS,8S,10aS)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(=CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and prenol (gamma,gamma-dimethylallyl alcohol). It derives from an UTP and a prenol.


The molecule <smiles>C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O)O)O)O</smiles> is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 2-amino-2-deoxy-alpha-D-glucosyl residue at the 6-position. It is a 2-deoxy-alpha-D-glucoside and a myo-inositol monophosphate derivative. It derives from a myo-inositol.


The molecule <smiles>OI(=O)([O-])([O-])([O-])[O-]</smiles> is an orthoperiodate ion. It is a conjugate base of an orthoperiodate(3-). It is a conjugate acid of an orthoperiodate(5-).


The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CC[NH2+]2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is conjugate base of 3alpha(S)-strictosidine arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate base of a 3alpha(S)-strictosidine.


The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> <smiles>CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> is (2S,3S)-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@@H]1[C@@H](O1)C/C=C\\CCCC(=O)[O-]</smiles> is an 8,9-EET(1-) that is the conjugate base of (8S,9R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8S,9R)-EET. It is an enantiomer of an (8R,9S)-EET(1-).


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O</smiles> is a glycosylglucose consisting of alpha-D-galactopyranose and D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a D-glucopyranose and an alpha-D-galactose.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(5R,6S,9R)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN=C1C=CC2=[NH+]C3=C(C=C(C=C3)N)SC2=C1.[Cl-]</smiles> is an organic chloride salt having 3-amino-7-(methylamino)phenothiazin-5-ium as the counterion. It has a role as a fluorochrome and a histological dye. It contains a 3-amino-7-(methylamino)phenothiazin-5-ium.


The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an actin polymerisation inhibitor, an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.


The molecule <smiles>C1=CNC(=O)N=C1</smiles> is the hydroxypyrimidine that is pyrimidine mono-substituted at C-2 by a hydroxy group. It has a role as a Lewis base and an electron donor.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion obtained from thymidine 5'-triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dTTP. It is a conjugate acid of a dTTP(4-).


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])N)N</smiles> is the primary amino compound that is 1,2-phenylenediamine (o-phenylenediamine) substituted at the 4- (para-) position by a nitro group. It is a primary amino compound and a C-nitro compound. It derives from a 1,2-phenylenediamine.


The molecule <smiles>CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C</smiles> is a pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing three methyl substituents at positions 2, 5 and 6 as well as a bromomethyl substituent at the 3-position. It has a role as a fluorochrome. It is an organobromine compound and a pyrazolopyrazole.


The molecule <smiles>C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)O)O)O)C</smiles> is a polyketide obtained by hydrolysis of the pyranone ring of dihydromonacolin L. It has a role as a Saccharomyces cerevisiae metabolite. It is a dihydroxy monocarboxylic acid, a carbobicyclic compound, a polyketide and a member of octahydronaphthalenes. It derives from a dihydromonacolin L. It is a conjugate acid of a dihydromonacolin L carboxylate.


The molecule <smiles>OC[C@@H]([C@H](C(C([O-])=O)(O)C(=O)[O-])O)O</smiles> <smiles>OC[C@@H]([C@H](C(C([O-])=O)(O)C(=O)[O-])O)O</smiles> is major species at pH 7.3. Its functional parent is L-lyxonate . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]</smiles> is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It is a conjugate acid of (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-) .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as androstane sulfate .


The molecule <smiles>C1CCC(CC1)C(=O)N2CC3(C2)[C@H]([C@@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)C(=O)N2CC3(C2)[C@H]([C@@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is cyclohexyl-[(2R,3S)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N</smiles> is a tripeptide composed of L-tryptophan, L-alanine, and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-tryptophan, a L-alanine and a L-aspartic acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CP(=O)(O)O)O</smiles> is a phosphonic acid consisting of propan-2-ol with the phospho group at the 1-position. It has a role as a mouse metabolite. It is a member of phosphonic acids and a secondary alcohol. It derives from a phosphonic acid.


The molecule <smiles>CC12C3C(C1N(C(=O)NC2=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)N(C(=O)N=C3N)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O</smiles> is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate and thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite.


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-14275. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCOCC3</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of tetrahydro-2H-pyran-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDK18 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide and a member of oxanes.


The molecule <smiles>CS(=O)CCCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that is 1-thio-beta-D-glucose in which the anomeric sulfanyl hydrogen has been replaced by a 8-(methanesulfinyl)-N-(sulfooxy)octanimidoyl group. It has a role as a plant metabolite. It is a sulfoxide and a glucosinolic acid.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC</smiles> is LSM-40583. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O</smiles> is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 4' and 7 have been replaced by methoxy groups. It is a component of bee glue and has been isolated from several plant species including Betula exilis, Zingiber mekongense and Alpinia flabellata. It has a role as an antioxidant and a plant metabolite. It is a dimethoxyflavone, a dihydroxyflavone and a member of flavonols. It derives from a kaempferol.


The molecule <smiles>CC(=O)N[C@@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosyl alditol derivative consisting of two alpha-D-mannopyranose residues and 2-acetamido-2-deoxy-D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a glycoside and a member of acetamides. It derives from a N-acetyl-D-glucosaminitol.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is 1-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)NCCCCC[NH3+]</smiles> is an ammonium ion resulting from the protonation of the primary amino group of N-acetylcadaverine. The major microspecies at pH 7.3. It derives from a cadaverine(2+). It is a conjugate acid of a N-acetylcadaverine.


The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]</smiles> is a C-nitro compound that is nitrobenzene in which every hydrogen has been replaced by a chlorine. A fungicide used on a variety of crops, including cotton, rice and seed grains, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a C-nitro compound, a member of pentachlorobenzenes and an aromatic fungicide.


The molecule <smiles>[NH4+].O.O.O.O.O.O.[O-]P(=O)([O-])[O-].[Mg+2]</smiles> is a hydrate that is the hexahydrate form of ammonium magnesium phosphate. It is a constituent of urinary calculi. It has a role as a fertilizer. It is a hydrate and a phosphate mineral. It contains an ammonium magnesium phosphate.


The molecule <smiles>[197Au]</smiles> is the stable isotope of gold with relative atomic mass 196.966552, 100 atom percent natural abundance and nuclear spin 3/2.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(5R,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]([C@@H]([C@@H]([C@@H]4[C@H](C(=O)O3)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)C)C)O</smiles> is a quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12 and 15, oxo groups at positions 2 and 16 and a beta-D-glucopyranosyloxy residue at position 21. It has been isolated from he ethanol extract of the stem of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, an enone, an organic heterotetracyclic compound, a tetrol, a quassinoid, a terpene glycoside, a monosaccharide derivative, a beta-D-glucoside and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.


The molecule <smiles>OC(=O)c1cncc(c1)C([O-])=O</smiles> <smiles>OC(=O)c1cncc(c1)C([O-])=O</smiles> is dinicotinate(1-). It is a conjugate acid of dinicotinate(2-) . It is also related to or classified as carboxypyridinecarboxylate  .


The molecule <smiles>CCCC(C)(CC(=O)O)O</smiles> is a 3-hydroxy monocarboxylic acid that is hexanoic acid substituted by a hydroxy group and a methyl group at position 3. It is a metabolite found in human sweat. It has a role as a human metabolite. It is a 3-hydroxy monocarboxylic acid and a volatile organic compound. It is a conjugate acid of a 3-hydroxy-3-methylhexanoate.


The molecule <smiles>[H][C]([H])C([H])=O</smiles> <smiles>[H][C]([H])C([H])=O</smiles> is formylmethyl. Its functional parent is acetaldehyde . It is also related to or classified as organic radical .


The molecule <smiles>O[C@@H](Cc1cnc[nH]1)C([O-])=O</smiles> <smiles>O[C@@H](Cc1cnc[nH]1)C([O-])=O</smiles> is the conjugate base of (S)-3-(imidazol-5-yl)lactic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CS3</smiles> is a member of the class of benzimidazoles that is benzimidalole which is substituted at position 2 by a (methoxycarbonyl)amino group and at position 5 by a 2-thienoyl group. It is an antineoplastic agent that exerts its effect by depolymerising microtubules. It has a role as an antineoplastic agent, a tubulin modulator, an antimitotic and a microtubule-destabilising agent. It is a member of thiophenes, a member of benzimidazoles, a carbamate ester and an aromatic ketone.


The molecule <smiles>CCCCCCCC(=O)NCC(C(C)C)/[N+](=N/O)/[O-]</smiles> <smiles>CCCCCCCC(=O)NCC(C(C)C)/[N+](=N/O)/[O-]</smiles> is A diazeniumdiolate natural product found in Burkholderia cenocepacia with an antifungal activity. It has the role of antibacterial agent . It has the role of antifungal agent . It has the role of iron chelator . It is also related to or classified as zwitterion  . It is also related to or classified as azoxy compound .


The molecule <smiles>C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]</smiles> is a cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of cyclohexanones, a C-nitro compound, a member of (trifluoromethyl)benzenes and a mesotrione.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-L-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, an alpha-L-fucoside and a quercetin O-glycoside. It derives from an alpha-L-fucose.


The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of eleven isoprenoid units. It has a role as an electron donor.


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@](CCCC2(C)C)(C3=C1OC4=C(C(=C(C=C34)O)O)C=O)C</smiles> is a meroterpenoid isolated from the marine sponge Aka coralliphaga and has been shown to exhibit inhibitory activity against phosphatidylinositol-3-OH kinase. It has a role as a metabolite and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a meroterpenoid, an organic heterotetracyclic compound, a polyphenol, an aldehyde and a cyclic ether.


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


The molecule <smiles>CC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4</smiles> <smiles>CC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4</smiles> is 1-[(2R,3R)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>FC(F)(F)C1=CC=C(COC2=NC=NC=C2C2OCCCO2)C=C1</smiles> <smiles>FC(F)(F)C1=CC=C(COC2=NC=NC=C2C2OCCCO2)C=C1</smiles> is A member of the class of pyrimidines that is pyrimidine substituted by [4-(trifluoromethyl)phenyl]methoxy and 1,3-dioxan-2-yl groups at positions 4 and 5, respectively. It is an insecticide discovered and developed by Nihon Nohyaku, inhibits molting of nymphs of plant and leaf hoppers and reduces the pest population in paddy fields. It has the role of insect growth regulator . It has the role of insecticide . It has the role of agrochemical . It is also related to or classified as aromatic ether , pyrimidines , dioxanes , (trifluoromethyl)benzenes .


The molecule <smiles>CC(C)OC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O</smiles> is an organochlorine acaricide, a member of monochlorobenzenes, a tertiary alcohol and an isopropyl ester. It has a role as a bridged diphenyl acaricide. It derives from a 4,4'-dichlorobenzilic acid.


The molecule <smiles>C(CCNO)C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of N(6)-hydroxy-L-lysine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a N(6)-hydroxy-L-lysine.


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


The molecule <smiles>CC[C@@H](C)[C@H]1C(=O)N/C=C/S[C@H](C2C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@@H](CS[C@H]([C@H](C(=O)N[C@H](C(=O)N2)CC(C)C)NC(=O)[C@@H]3CS[C@H]([C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N3)C(C)C)CC(C)C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]6[C@@H](SC[C@@H](C(=O)N6)[NH3+])C)C)C)C(=O)N1)CCC(=O)[O-])C</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of mersacidin. Major species at pH 7.3. It is a tautomer of a mersacidin.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of stearoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a stearoyl-CoA.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F</smiles> is a 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine is used in the treatment of various carcinomas, particularly non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as a photosensitizing agent, a DNA synthesis inhibitor, a prodrug, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, an environmental contaminant, a xenobiotic, a radiosensitizing agent, an antineoplastic agent, an antimetabolite, an antiviral drug and an immunosuppressive agent. It is an organofluorine compound and a pyrimidine 2'-deoxyribonucleoside.


The molecule <smiles>C1CN2C=C(COC[C@@H](NC(=O)[C@@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2</smiles> <smiles>C1CN2C=C(COC[C@@H](NC(=O)[C@@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2</smiles> is (4R,7S)-4,7-bis(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[Si](C)(C)CCC(=O)[O-].[Na+]</smiles> is an organic sodium salt composed of sodium and 3-(trimethylsilyl)propionate ions in a 1:1 ratio. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). It contains a 3-(trimethylsilyl)propionate.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C\CCCCCCCC)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C\CCCCCCCC)[C@H](C)CCCC(C)C</smiles> is cholesteryl elaidate. Its functional parent is elaidic acid . It is also related to or classified as cholesteryl octadec-9-enoate  .


The molecule <smiles>CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)CO</smiles> is an abietane diterpenoid having the skeleton of abietane with double bonds at C-7 and C-13 and a hydroxy function at C-18. It derives from a hydride of an abieta-7,13-diene.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitroimidazol-1-yl)acetic acid with the aromatic amino group of benzylamine. Used for treatment of Chagas disease. It has a role as an antiprotozoal drug. It is a member of imidazoles, a C-nitro compound and a monocarboxylic acid amide.


The molecule <smiles>[33SH2]</smiles> is the stable isotope of sulfur with relative atomic mass 32.9714585, 0.75 atom percent natural abundance, and nuclear spin (3)/2.


The molecule <smiles>C[C@H](C(=O)C1=CC=CC=C1)NC</smiles> is a 2-methylamino-1-phenylpropan-1-one that has (R)-configuration. It is a conjugate base of a (R)-methcathinone(1+). It is an enantiomer of a (S)-methcathinone.


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C([N]2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of FMNH(.). Major microspecies at pH 7.3 It is a conjugate base of a FMNH(.).


The molecule <smiles>CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)O)O)[C@@H](C)O</smiles> is a member of the class of bryostatins that is bryostatin 1 in which the acetoxy group has been replaced by a hydroxy group. It has a role as a protein kinase C agonist, an antineoplastic agent and a marine metabolite. It is a member of bryostatins, a cyclic hemiketal, an enoate ester, a methyl ester, an organic heterotetracyclic compound and a secondary alcohol.


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN)O</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It derives from an 11(R)-HETE. It is a tautomer of a 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)OO)O</smiles> is an icosanoid that is (6E,8Z,11Z,13E)-icosa-6,8,11,13-tetraenoic acid substituted at positions 5 and 15 by hydroperoxy and hydroxy groups respectively. It has a role as a human metabolite. It is an icosanoid, a hydroperoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5-hydroperoxy-15-HETE(1-).


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)N</smiles> is the arenesulfonic acid that is benzenesulfonic acid substituted at the ortho position by an amino group and at the para posiion It is a C-nitro compound and an arenesulfonic acid.


The molecule <smiles>CCCCOC(=O)[C@H](C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F</smiles> is a butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the inactive enantiomer of the herbicide fluazifop-P-butyl. It is an enantiomer of a fluazifop-P-butyl.


The molecule <smiles>C1=CC(=CC(=C1)S(=O)(=O)O)O</smiles> is an arenesulfonic acid that is phenol substituted by a sulfo group at C-3. It has a role as a metabolite. It derives from a phenol.


The molecule <smiles>CCCCCCC(CCCC)COS(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having 2-butyloctyl sulfate as the counterion. It is used as a surfactant. It has a role as a surfactant. It contains a 2-butyloctyl sulfate.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@H](C3=C)O)O)C)[C@@H]4CC[C@@H](O4)C(C)(C)O</smiles> is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has a role as a vitamin D receptor agonist. It is a hydroxycalciol, a member of oxolanes and a member of D3 vitamins.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O)CO)OC[C@@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)NC(=O)C)O)NC(=O)C)O)O)O</smiles> is a branched amino nonasaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->4), (1->6) and (1->4), to the D-galactose residue nearest to the reducing end of which is also linked (1->3) a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl unit, and with also an L-alpha-fucosyl residue linked (1->3) to the N-acetyl-beta-D-glucosamine residue nearest to the reducing end. It is an amino nonasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1CCC(C1)CCC(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is substituted by a cyclopentyl group.


The molecule <smiles>CN1C(=O)N=C(S1)NC(=O)C2=CC(=CC=C2)Cl</smiles> <smiles>CN1C(=O)N=C(S1)NC(=O)C2=CC(=CC=C2)Cl</smiles> is 3-chloro-N-(2-methyl-3-oxo-1,2,4-thiadiazol-5-yl)benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCC(=O)NC[C@H]1[C@@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> <smiles>CCC(=O)NC[C@H]1[C@@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CC(=O)O)C(=O)O</smiles> is a 2-methylbutanedioic acid in which the methyl group at position 2 has R-configuration. It is an enantiomer of a (S)-methylsuccinic acid.


The molecule <smiles>C1=CSC(=C1)C2=CC(=C(C(=O)N2)C#N)C3=CC=CS3</smiles> <smiles>C1=CSC(=C1)C2=CC(=C(C(=O)N2)C#N)C3=CC=CS3</smiles> is 2-oxo-4,6-dithiophen-2-yl-1H-pyridine-3-carbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>CCN(CC)/C(=N/P(=O)(C)F)/C</smiles> is a carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(methyl)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic phosphoramidate, a fluorine molecular entity and a carboxamidine.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)O</smiles> is a 2-acyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl group is specified as arachidonoyl. It has a role as a mammalian metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 2-arachidonoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC</smiles> is an alkyldiacylglycerol compound with stearoyl (octadecanoyl) groups at the 1- and 3-positions and an n-decyl group at the 2-position. It derives from a glycerol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(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)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetracosanoyl-CoA. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxytetracosanoyl-CoA.


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C=C\\CC/C=C\\CCC(=O)[O-])OO</smiles> is a docosanoid anion that is the conjugate base of (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid.


The molecule <smiles>[151Eu]</smiles> is the stable isotope of europium with relative atomic mass 150.919846, 47.8 atom percent natural abundance and nuclear spin 5/2.


The molecule <smiles>C1=COC=CC1=O</smiles> is a pyranone that is 4H-pyran substituted by an oxo group at position 4. It derives from a hydride of a 4H-pyran.


The molecule <smiles>CC1=NC=C(C(=C1O)C(=O)O)C(=O)O</smiles> is a monohydroxypyridine and a member of methylpyridines. It derives from a cinchomeronic acid. It is a conjugate acid of a 5-hydroxy-6-methylpyridine-3,4-dicarboxylate and a 5-oxido-6-methylpyridinium-3,4-dicarboxylate.


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC([C@H](C[C@H]1O)O)=O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC([C@H](C[C@H]1O)O)=O)C)C)CC(C)C</smiles> is Flavichalasine K. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)CO)O)O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1=CC2=C3C(=C1)C=CC3=CC=C2</smiles> is a ortho- and peri-fused tricyclic hydrocarbon that occurs in coal tar. It is an ortho- and peri-fused polycyclic arene, a member of acenaphthylenes and an ortho- and peri-fused tricyclic hydrocarbon.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](CC(C(F)(F)F)(C(F)(F)F)O)O)CC=C4[C@@]3(CC[C@@H](C4)O)C</smiles> is a 3beta-hydroxy steroid that is androst-5-en-3beta-ol in which the 17beta-hydrogen has been replaced by a 1,3-dihydroxy-3,3-bis(trifluoromethyl)propyl group. NCS172285 (also known as acts as NSC12) has been used as an extracellular fibroblast growth factor (FGF) trap with implications in cancer therapy. The stereochemistry shown is that of the most active stereoisomer, as determined by Mattia Anselmi (PhD thesis, University of Parma, 2015). It is a 20-hydroxy steroid, a fluorinated steroid and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@@H]5[C@H](O4)OP(=O)(O5)[O-])O)O)O)N</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of ADP-D-ribose 1'',2''-cyclic phosphate; major species at pH 7.3. It is a conjugate base of an ADP-D-ribose 1'',2''-cyclic phosphate.


The molecule <smiles>O=C1C(CCCCCC(=O)O)=C1</smiles> <smiles>O=C1C(CCCCCC(=O)O)=C1</smiles> is Alutacenoic acid A. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C(CCCCCCCC(=O)[O-])CCCCCCCCC(=O)[O-]</smiles> <smiles>C(CCCCCCCC(=O)[O-])CCCCCCCCC(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of octadecanedioic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC1=C(C(=C2C(=C1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan-1(9bH)-one substituted by acetyl groups at positions 2 and 6, hydroxy groups at positions 3 and 7 and methyl groups at positions 8 and 9b. It has a role as an antifungal agent, a lichen metabolite and an acaricide. It is a member of dibenzofurans, a methyl ketone and a polyphenol.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-19-hydroxynonadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-19-hydroxynonadec-2-enoic acid. It is a conjugate acid of an oscr#33(1-).


The molecule <smiles>CCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=NO3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=NO3)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6R,9R)-8-ethyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CCC(C1(C)C)C(=C)C=C</smiles> is a cycloalkene consisting of cyclopentene having a buta-1,3-dien-2-yl group at the 4-position a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It is a cycloalkene and a polyene. It derives from a hydride of a buta-1,3-diene and a cyclopentene.


The molecule <smiles>CC1CCC(=C(C)C)C(=O)C1</smiles> is a p-menthane monoterpenoid that is cyclohexan-1-one substituted by a methyl group at position 5 and a propan-2-ylidene group at position 2. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and an enone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl group. It has a role as an epitope. It is a conjugate acid of a keto mycolate.


The molecule <smiles>C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)CO)CO)C)C)C)C</smiles> is a pentacyclic triterpenoid that is friedelane substituted by hydroxy groups at positions 28 and 29 and an oxo group at position 3. Isolated from the stems of Maytenus diversifolia, it exhibits potent cytotoxicity against the A-549 lung carcinoma cells. It has a role as a metabolite. It is a pentacyclic triterpenoid, a diol and a cyclic terpene ketone. It derives from a hydride of a friedelane.


The molecule <smiles>COC1=CC=CC(=C1CC#N)C(=O)O</smiles> is a nitrile that is phenylacetonitrile substituted by a carboxy and a methoxy group at positions 1 and 3 respectively. It has a role as a metabolite. It is a methoxybenzoic acid, a nitrile and an aromatic ether. It derives from a phenylacetonitrile.


The molecule <smiles>CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NNS(=O)(=O)C3=CC=CC=C3</smiles> <smiles>CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NNS(=O)(=O)C3=CC=CC=C3</smiles> is N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanehydrazide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H](C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the dianion of the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. It is a monocarboxylic acid anion, a dialkyl phosphate anion, a ribitol phosphate, a rhamnonate and a member of pyrimidoquinolines. It derives from a 2-phospho-L-lactic acid. It is a conjugate base of a F420-0.


The molecule <smiles>CCCCCCCCC1OC(=O)C(=C)C1C(O)=O</smiles> <smiles>CCCCCCCCC1OC(=O)C(=C)C1C(O)=O</smiles> is A tetrahydrofuranone that is tetrahydrofuran substituted by octyl, carboxy, methylidene, and oxo groups at positions 2, 3, 4 and 5, respectively. It is also related to or classified as monocarboxylic acid , tetrahydrofuranone .


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)OC(=O)/C=C/C6=CC=CC=C6)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line It has a role as a metabolite. It is a resin glycoside, a pentasaccharide derivative, a cinnamate ester, a macrocyclic lactone and a dodecanoate ester. It derives from a trans-cinnamic acid, a (S)-2-methylbutyric acid, a dodecanoic acid and a jalapinolic acid.


The molecule <smiles>[NH3+]C(CO)C([O-])=O</smiles> <smiles>[NH3+]C(CO)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of serine. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(CN)N</smiles> is an alkane-alpha,omega-diamine in which the alkane is ethane. It has a role as a GABA agonist. It derives from a hydride of an ethane.


The molecule <smiles>O=C1NC(=NC=2NC(=NC12)N)N</smiles> <smiles>O=C1NC(=NC=2NC(=NC12)N)N</smiles> is A member of the class of oxopurines that is guanine substituted by an amino group at position 8. It is a naturally occurring purine that has diuretic, natriuretic, glucosuric, antikaliuretic, and antihypertensive activity. It has the role of Rac1 inhibitor . It has the role of diuretic . It has the role of antihypertensive agent . It has the role of EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor . It is also related to or classified as 2-aminopurines  . It is also related to or classified as 8-aminopurines  . It is also related to or classified as oxopurine .


The molecule <smiles>CSCCC(C(=O)NO)N</smiles> is a hydroxamic acid that is the amide of methionine hydroxylated at the amidic nitrogen. It has a role as an EC 6.1.1.* (ligases forming aminoacyl tRNA and related compounds) inhibitor. It is a hydroxamic acid and a methionine derivative. It derives from a methionine.


The molecule <smiles>C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C)O</smiles> is an bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer). It is a bornane monoterpenoid and a bridged compound.


The molecule <smiles>CCCC[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid comprising hexanoic acid carrying an amino group at C-2. It does not occur naturally. It is a 2-aminohexanoic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-2-aminohexanoate. It is an enantiomer of a D-norleucine. It is a tautomer of a L-2-aminohexanoic acid zwitterion.


The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=CC=C3F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=CC=C3F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(8R,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-glucopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA.


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-13031. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)OC(=O)C)[C@@H](CC[C@]24CO4)OC(=O)C)COC(=O)C)OC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.