The molecule <smiles>COC1CN(C1)C2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-methoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z)-icosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z)-icosadienoyl-CoA.


The molecule <smiles>[C@H](OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O</smiles> <smiles>[C@H](OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O</smiles> is A diester obtained by formal condensation of the carboxy groups of glutaric acid with the hydroxy groups of (S)-1,2-di-O-dodecanylglycerol and 7-hydroxy-6-methylphenoxazin-3-one. Its functional parent is glutaric acid .  It is also related to or classified as diester  . It is also related to or classified as phenoxazine , ether lipid .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)O[C@]4(C)CC[C@@]5(C)C(C)(C)CCC[C@]5(C)[C@@]4([H])CC[C@]3([H])[C@@]1(C)CCC(=O)OC2(C)C</smiles> <smiles>[H][C@@]12CC[C@@]3(C)O[C@]4(C)CC[C@@]5(C)C(C)(C)CCC[C@]5(C)[C@@]4([H])CC[C@]3([H])[C@@]1(C)CCC(=O)OC2(C)C</smiles> is cupacinoxepin, (rel)-. It has the role of metabolite . It is also related to or classified as lactone  .


The molecule <smiles>C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an octadecane. It is a conjugate acid of an octadecanedioate and an octadecanedioic acid anion.


The molecule <smiles>CCCCCC=O</smiles> is a saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has a role as a human urinary metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a hydride of a hexane.


The molecule <smiles>C1(N=CCC1)(C)C</smiles> <smiles>C1(N=CCC1)(C)C</smiles> is A member of the class of pyrrolines that is 1-pyrroline in which the two hydrogens at position 5 are replaced by methyl groups. It has the role of spin trapping reagent . It is also related to or classified as pyrroline  .


The molecule <smiles>Clc1ccc2NC(=O)C3(OCCS3)c2c1</smiles> <smiles>Clc1ccc2NC(=O)C3(OCCS3)c2c1</smiles> is A monothioketal formed from 5-chloro-1H-indole-2,3-dione. It has been studied for its anticonvulsant properties. It has the role of anticonvulsant . It is also related to or classified as monothioketal , oxathiolane .


The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is 6'-de-O-acetylcupacinoside. It has the role of metabolite . It is also related to or classified as diterpene glycoside .


The molecule <smiles>CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)[C@H](CC(C)C)OC(=O)C)OC)C(=O)OC2</smiles> is a dibenzodioxocine that is the 1'-O-acetyl derivative of penicillide. It is isolated from Penicillium purpurogenum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an aromatic ether, a lactone, a member of phenols, an acetate ester and a dibenzodioxocine. It derives from an AS-186a.


The molecule <smiles>C1=CC(=C(C=C1CC=O)[N+](=O)[O-])O</smiles> is a C-nitro compound that is phenylacetaldehyde substituted at positions 3 and 4 by nitro and hydroxy groups respectively. It is a member of phenylacetaldehydes and a member of 2-nitrophenols. It is a conjugate acid of a 4-hydroxy-3-nitrophenylacetaldehyde(1-).


The molecule <smiles>C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F</smiles> is a benzoylurea insecticide that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 4-chlorophenyl group, and a hydrogen attached to the other nitrogen is replaced bgy a 2,6-difluorobenzoyl group. It has a role as an insect sterilant. It is a benzoylurea insecticide and a member of monochlorobenzenes. It derives from a 1,3-difluorobenzene.


The molecule <smiles>C=1C=C(C=C(C1O)OC)C([O-])=O.[Na+]</smiles> <smiles>C=1C=C(C=C(C1O)OC)C([O-])=O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of vanillic acid by a sodium ion. It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCCN5CCCCC5</smiles> <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCCN5CCCCC5</smiles> is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is cupacinoside. It has the role of metabolite . It is also related to or classified as diterpene glycoside .


The molecule <smiles>COC(=O)[C@]1(CO[C@]2([C@@H]1CCNC2)C=C)C3=CC4=CC=CC=C4N3</smiles> is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.


The molecule <smiles>CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2</smiles> is a substituted aniline that is 2,4-dibromoaniline which is substituted at position 6 by a [cyclohexyl(methyl)amino]methyl group. It is used (as the monohydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It is a substituted aniline, a tertiary amino compound and an organobromine compound. It is a conjugate base of a bromhexine(1+).


The molecule <smiles>[H][C@@]1(O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> <smiles>[H][C@@]1(O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> is Neurosporaside peracetate. It has the role of metabolite . It is also related to or classified as glycosylceramide .


The molecule <smiles>C1=NC2=NNN=C2C(=O)N1</smiles> is a triazolopyrimidine that consists of 1,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing an oxo substituent at position 7. It has a role as an antimalarial and an EC 2.4.2.8 (hypoxanthine phosphoribosyltransferase) inhibitor. It is a nucleobase analogue and a member of triazolopyrimidines.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O</smiles> is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3'. It has a role as a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C1=C(C2=CC=CC=C2C(=O)C1=O)[O-])C3=C(C4=CC=CC=C4C(=O)C3=O)[O-]</smiles> is an enolate anion that is the dianion obtained by the deprotonation of the enol groups of impatienol. It is a conjugate base of an impatienol.


The molecule <smiles>[H][C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is Neurosporaside. It has the role of metabolite . It is also related to or classified as glycosylceramide .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCCC=C)NC(=O)C)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 saturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of triacontanoyl-CoA (melissoyl-CoA); major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a triacontanoyl-CoA.


The molecule <smiles>[H]C(=O)C1=CCC(CC1)C(C)=C</smiles> <smiles>[H]C(=O)C1=CCC(CC1)C(C)=C</smiles> is an aldehyde that is cyclohex-1-ene-1-carbaldehyde substituted by a prop-1-en-2-yl group at position 4. It has the role of volatile oil component . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@@H]([C@H](O)[C@@H](CCO)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)N[C@H](C(=O)NCCC1=N[C@H](CS1)c1nc(cs1)C(=O)NCCC(N)=N)C(C)(C)O</smiles> <smiles>C[C@@H]([C@H](O)[C@@H](CCO)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)N[C@H](C(=O)NCCC1=N[C@H](CS1)c1nc(cs1)C(=O)NCCC(N)=N)C(C)(C)O</smiles> is A  glycopeptide antibiotic found in Streptomyces flavoviridis. It has the role of antimicrobial agent . It has the role of bacterial metabolite . It is also related to or classified as glycopeptide  .


The molecule <smiles>Cl[Hg]Cl</smiles> is a mercury coordination entity made up of linear triatomic molecules in which a mercury atom is bonded to two chlorines. Water-soluble, it is highly toxic. Once used in a wide variety of applications, including preserving wood and anatomical specimens, embalming and disinfecting, as an intensifier in photography, as a mordant for rabbit and beaver furs, and freeing gold from lead, its use has markedly declined as less toxic alternatives have been developed. It has a role as a sensitiser.


The molecule <smiles>CS(=O)[O-]</smiles> is an organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid moiety of methanesulfinic acid. It is a conjugate base of a methanesulfinic acid.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@@H](N)[C@@H](O)[C@H]1O)OC(NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@]1([H])O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@]1([H])O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](C)O)C(O)c1nc(cs1)-c1nc(cs1)C(=O)NCCCCN</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@@H](N)[C@@H](O)[C@H]1O)OC(NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@]1([H])O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@]1([H])O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](C)O)C(O)c1nc(cs1)-c1nc(cs1)C(=O)NCCCCN</smiles> is tallysomycin S10B. It has the role of metabolite . It is also related to or classified as glycopeptide  .


The molecule <smiles>C(C[Se]C[C@@H](C(=O)[O-])[NH3+])[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of two protons from the carboxy to the amino groups of L-selenocystathionine; major species at pH 7.3. It is a tautomer of a L-selenocystathionine.


The molecule <smiles>COC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[K+]</smiles> is an organic potassium salt obtained by formal reaction of equimolar amounts of azulam and potassium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has a role as an agrochemical, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a herbicide. It contains an asulam(1-).


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)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)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7R,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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>OS(=O)(=O)c1ccccc1.CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O</smiles> <smiles>OS(=O)(=O)c1ccccc1.CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O</smiles> is the benzenesulfonate salt of mesoridazine prepared using equimolar amounts of mesoridazine and benzenesulfonic acid. It has the role of dopaminergic antagonist . It has the role of first generation antipsychotic . It is also related to or classified as organosulfonate salt .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)[O-])C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O</smiles> is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxycarminomycin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxycarminomycin.


The molecule <smiles>C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of pseudouridine 5'-phosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pseudouridine 5'-phosphate.


The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is A 2-deoxyhexitol derivative that is D-glucitol in which the 2-hydroxy substituent is replaced by an acetamido group. It is also related to or classified as 2-deoxyhexitol derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate).


The molecule <smiles>CCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3=CC=CC=N3)O</smiles> <smiles>CCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3=CC=CC=N3)O</smiles> is 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>[H][C@@]1(CC[C@]2(C)C[C@]3([H])[C@H](CO)C[C@@H](O)[C@@]3([H])[C@@](C)(O)C\C=C1/2)[C@H](C)CO</smiles> <smiles>[H][C@@]1(CC[C@]2(C)C[C@]3([H])[C@H](CO)C[C@@H](O)[C@@]3([H])[C@@](C)(O)C\C=C1/2)[C@H](C)CO</smiles> is 17-hydroxycyclooctatin, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>[O-]P=O</smiles> is a monovalent inorganic anion obtained by deprotonation of hydroxyphosphanone. It is a monovalent inorganic anion and a phosphorus oxoanion. It is a conjugate base of a hydroxyphosphanone.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O</smiles> is an apigenin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has a role as a metabolite. It is a neohesperidoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from an apigenin.


The molecule <smiles>C=C(C[C@@H](C(=O)O)N)C(=O)O</smiles> is the L-enantiomer of 4-methyleneglutamic acid. It is a non-proteinogenic L-alpha-amino acid and a 4-methyleneglutamic acid. It is a conjugate acid of a 4-methylene-L-glutamate(1-). It is an enantiomer of a 4-methylene-D-glutamic acid.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4R,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H]1OC(=O)c1cc(O)cc(O)c1)[C@]1(CC[C@H](Cc2ccc(O)c(O)c2)C(=O)O1)c1ccc(O)c(O)c1</smiles> <smiles>[H][C@]1(OC[C@H](O)[C@H]1OC(=O)c1cc(O)cc(O)c1)[C@]1(CC[C@H](Cc2ccc(O)c(O)c2)C(=O)O1)c1ccc(O)c(O)c1</smiles> is chimarrhinin, (rel)-. It has the role of metabolite . It is also related to or classified as disaccharide  .


The molecule <smiles>CC1=NC=C(C(=C1O)CO)COP(=O)(O)O</smiles> is a vitamin B6 phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a pyridoxine. It is a conjugate acid of a pyridoxine 5'-phosphate(2-).


The molecule <smiles>COC1=C(C=C(C=C1)/C=C/CN(CC2=CC=C(C=C2)F)CC(=O)OC)OC</smiles> is an amino acid ester that is methyl glycine in which one of hydrogens attached to the nitrogen is remplaced by a 4-fluorobenzyl group while the other is replaced by a 3,4-dimethoxycinnamyl group. It is a tertiary amino compound, an alpha-amino acid ester, a glycine derivative, a member of monofluorobenzenes and a methyl ester.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as myristoyl and oleoyl respectively; major species at pH 7.3. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and a phosphatidylglycerol 32:1(1-).


The molecule <smiles>NCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O</smiles> <smiles>NCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O</smiles> is Joro spider toxin-4. It has the role of metabolite . It is also related to or classified as peptide  .


The molecule <smiles>CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCC[C@H](C(=O)O)N</smiles> is one of three naturally occurring cephamycin antibiotics, differing from the A and B forms in its carbamoyloxymethyl substituent at C-3.


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)O)O)OC)C</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7 and 3', a methoxy group at position 4' and a prenyl group at position 5'. Isolated from Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as an antimicrobial agent, a radical scavenger and a plant metabolite. It is a monomethoxyflavanone, a member of 3'-hydroxyflavanones, a dihydroxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>C1CSS[C@@H]1CCCCC(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of (R)-lipoyl-GMP; major species at pH 7.3. It has a role as a mammalian metabolite. It is a conjugate base of a (R)-lipoyl-GMP.


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(O)=O)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(O)=O)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is 3-O-[beta-D-xylopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)-[beta-D-glucopyranosyl(1->2)]-beta-D-glucopyranoside echinocystic acid. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC1=CC(=C(C(=C1)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O</smiles> is a member of the class of benzoic acids that is salicylic acid which is substituted at position 6 by a methyl group and at position 4 by a 2,3-dihydroxy-5-methylphenoxy group. It has a role as an EC 2.5.1.29 (geranylgeranyl diphosphate synthase) inhibitor and a metabolite. It is a member of benzoic acids, a member of catechols and an aromatic ether.


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O</smiles> is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.


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


The molecule <smiles>CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)[N-]5)C(=O)OCC6=C(OC(=O)O6)C.[K+]</smiles> is an organic potassium salt that is the monopotassium salt of azilsartan medoxomil. A prodrug for azilsartan, it is used for treatment of hypertension. It has a role as a prodrug, an antihypertensive agent and an angiotensin receptor antagonist. It contains an azilsartan medoxomil(1-).


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


The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(O)=O)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(O)=O)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is 3-O-[alpha-L-arabinopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)-[beta-D-glucopyranosyl(1->2)]-beta-D-glucopyranoside echinocystic acid. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CCCCCC[C@H](C)[C@H](CC(=O)O)O</smiles> is a 3-hydroxy monocarboxylic acid that is 3-hydroxydecanoic acid substituted by a methyl group at position 4 (the 3S,4S stereoisomer). It is a 3-hydroxy monocarboxylic acid, a medium-chain fatty acid, a branched-chain fatty acid and a hydroxy fatty acid. It derives from a decanoic acid.


The molecule <smiles>CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is 3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid carrying additional phenyldiazenyl, hydroxy and acetamido substituents at position 3, 4, and 5 respectively. The disodium salt is the biological stain 'azophloxine'. It is a member of azobenzenes, a naphthalenesulfonic acid, a member of naphthols and a member of acetamides. It is a conjugate acid of a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.


The molecule <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)ccc21</smiles> <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)ccc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 10. It is also related to or classified as pterocarpans  .


The molecule <smiles>[Li]C#C</smiles> <smiles>[Li]C#C</smiles> is an alkynyllithium compound resulting from the replacement of one of the hydrogens of acetylene by lithium. It is also related to or classified as alkynyllithium compound .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 3-O-[beta-D-xylopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)]-beta-D-glucopyranosyl oleanolic acid. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is N-tetracosanoyl derivative of sphingosine. It derives from a sphingosine and a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoylsphingosine 1-phosphate(2-).


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)NC(=O)CCCCN(C)C</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(dimethylamino)pentanoic acid with the aromatic amino group of N-[(4-aminophenyl)carbamothioyl]-4-tert-butylbenzamide. It has a role as an antineoplastic agent, a Sir2 inhibitor and a p53 activator. It is a monocarboxylic acid amide, a member of thioureas and a tertiary amino compound.


The molecule <smiles>C[C@@H](O)C(O)=O</smiles> <smiles>C[C@@H](O)C(O)=O</smiles> is an optically active form of lactic acid having (R)-configuration. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of (R)-lactate . It is also related to or classified as 2-hydroxypropanoic acid  .


The molecule <smiles>C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> <smiles>C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2R,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 3-O-[alpha-L-arabinopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)]-beta-D-glucopyranosyl oleanolic acid. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)C)CO)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a pentacyclic triterpenoid and a pentol.


The molecule <smiles>N12[C@](C3=C(CC1)C=C4C(=C3)OCO4)(CC5=C(C2)C(=C(C=C5)OC)O)[H]</smiles> <smiles>N12[C@](C3=C(CC1)C=C4C(=C3)OCO4)(CC5=C(C2)C(=C(C=C5)OC)O)[H]</smiles> is A berberine alkaloid that is 5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline carrying hydroxy and methoxy substituents at positions 9 and 10 respectively. It has the role of anti-obesity agent . It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as berberine alkaloid , aromatic ether , organic heteropentacyclic compound , tertiary amino compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C</smiles> is an aza-steroid that is inasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antihyperplasia drug. It is an aza-steroid, a member of (trifluoromethyl)benzenes and a delta-lactam. It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>O=C1N2C(O)CC[C@H]2C(=O)N[C@H]1CC3=CC=CC=C3</smiles> <smiles>O=C1N2C(O)CC[C@H]2C(=O)N[C@H]1CC3=CC=CC=C3</smiles> is 3S-hydroxylcyclo(S-Pro-S-Phe). 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](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-).


The molecule <smiles>C1([N+](=CCC1)[O-])(C)C</smiles> <smiles>C1([N+](=CCC1)[O-])(C)C</smiles> is A member of the class of 1-pyrroline nitrones (1-pyrroline N-oxides) resulting from the formal N-oxidation of 5,5-dimethyl-1-pyrroline. Used as a spin trap for the study of radicals formed by enzymatic acetaldehyde oxidation. It has the role of spin trapping reagent . It has the role of neuroprotective agent . Its functional parent is 5,5-dimethyl-1-pyrroline . It is also related to or classified as 1-pyrroline nitrones  .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]6([H])C[C@@]5([C@H](O)C[C@@]43C)C(=O)O6)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]6([H])C[C@@]5([C@H](O)C[C@@]43C)C(=O)O6)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is 3-O-[beta-D-xylopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl acacic acid lactone. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O</smiles> is an alkyl caffeate ester in which 2-phenylethyl is the alkyl component. It has a role as an antineoplastic agent, an anti-inflammatory agent, an immunomodulator, a metabolite, an antioxidant, a neuroprotective agent, an antiviral agent and an antibacterial agent.


The molecule <smiles>CC(C)CCCCCCNS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (7-methyloctyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (7-methyloctyl)sulfamate.


The molecule <smiles>CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@@H]6C(=O)[C@@H](C[C@]4(C(O6)(C)C)C/C=C(/C)\\C(=O)O)C=C5C3=O)O)C=CC(O2)(C)C)C</smiles> is a dioxo monocarboxylic acid derived from morellin by oxidation of the aldehyde group to the corresponding carboxy group. Isolated from Garcinia morella and Garcinia hanburyi, it exhibits antineoplastic, antibacterial and anti-HIV activity. It has a role as a metabolite, an antibacterial agent, an antineoplastic agent and an anti-HIV-1 agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a polycyclic cage and a dioxo monocarboxylic acid. It derives from a morellin.


The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(O)=O)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(O)=O)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is 3-O-[alpha-L-arabinopyranosyl(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl echinocystic acid. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O</smiles> is a hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It is a C-nitro compound, a hydroxycoumarin and a methyl ketone.


The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of adenosine 5'-triphosphate and ethanol. It derives from an ethanol and an ATP.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=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 (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA. It is a conjugate base of an (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA.


The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]6([H])C[C@@]5([C@H](O)C[C@@]43C)C(=O)O6)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]6([H])C[C@@]5([C@H](O)C[C@@]43C)C(=O)O6)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is 3-O-[alpha-L-arabinopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl acacic acid lactone. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C1=CC(=CC=C1/C=N/N=C(N)N)/C=N/N=C(N)N</smiles> is a guanidine derivative comprised of two carbamimidamido (guanidino) groups, each linked via one of their amino nitrogens to the imino nitrogens of 1,4-phenylenedimethanimine.


The molecule <smiles>CCCCCCCCCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a unsaturated fatty acid anion that is the conjugate base of gadoleic acid, formed by deprotonation of the carboxylic acid group. It is an unsaturated fatty acid anion, an icosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a gadoleic acid.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing an additional hydroxy substituent at position 7alpha. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is 3-O-[alpha-L-arabinopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl oleanolic acid. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by a hydroxy group at position 3 and a [(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy group at position 2 (the 2alpha,3beta-stereoisomer ). It has been isolated from the root bark of Zizyphus jujuba and Ziziphus cambodianus. It has a role as an antiplasmodial drug and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cinnamate ester. It derives from a hydride of a lupane.


The molecule <smiles>CCCCCC(=O)NNC(=O)c1ccccc1O</smiles> <smiles>CCCCCC(=O)NNC(=O)c1ccccc1O</smiles> is A 2-hydroxy-substituted benzohydrazide having a hexanoyl group at the N'-position. Its functional parent is benzohydrazide . It is also related to or classified as carbohydrazide  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#24-CoA; major species at pH 7.3. It is a conjugate base of an oscr#24-CoA.


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


The molecule <smiles>[H][C@]12[C@H](O)[C@@H](O)[C@](C)(O)[C@@H](C\C=C(\C)C=C)[C@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@]12[C@H](O)[C@@H](O)[C@](C)(O)[C@@H](C\C=C(\C)C=C)[C@]1(C)CCCC2(C)C</smiles> is austroinulin. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CCCC(=O)NCCCCCC(=O)O</smiles> is a monocarboxylic acid amide compound having an N-(5-carboxypentyl) substituent and a C-[4-(4-nitrophenoxy)-4-oxobutyl)] substituent. It is a monocarboxylic acid, a C-nitro compound, a carboxylic ester and a monocarboxylic acid amide. It derives from a 6-aminohexanoic acid.


The molecule <smiles>CCC(C)CCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is hexadecan-1-ol substituted by a methyl group at position 14. It derives from a hexadecan-1-ol.


The molecule <smiles>[I-].[H]C(=C1C=C(Cl)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C</smiles> <smiles>[I-].[H]C(=C1C=C(Cl)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C</smiles> is halogenated cyanine compound that binds nucleic acids. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>CCC1=CSC(=N1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C=CC)CO</smiles> <smiles>CCC1=CSC(=N1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C=CC)CO</smiles> is LSM-11806. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-phenylalanine. It has a role as a human urinary metabolite. It is a conjugate acid of a gamma-Glu-Phe(1-).


The molecule <smiles>[NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O</smiles> is conjugate base of 5,12-dihydroxanthommatin having anionic carboxy groups and a protonated primary amino group. It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>CC1CCC(=CC2=C(CCC12)C)C(C)C</smiles> is a bicyclic sesquiterpene that is 1,2,6,7,8,8a-hexahydroazulene carrying an isopropyl substituent at position 5 as well as two methyl substituents at positions 5 and 8. It has a role as a plant metabolite. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound.


The molecule <smiles>CCCCCC/C=C\\CCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxypalmitoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from a palmitoleate. It is a conjugate base of a 2-hydroxypalmitoleic acid.


The molecule <smiles>COc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> <smiles>COc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is A dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-8. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of cyclooxygenase 2 inhibitor . It has the role of plant metabolite . It is a conjugate acid of wogonin(1-) . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>CC(C)[C@@H]1C[C@H](O)[C@@]2(C)C(=O)CCC(C)=C2C1=O</smiles> <smiles>CC(C)[C@@H]1C[C@H](O)[C@@]2(C)C(=O)CCC(C)=C2C1=O</smiles> is Samboginone, (rel)-. It has the role of metabolite . It is also related to or classified as eudesmane sesquiterpenoid .


The molecule <smiles>CCCCCCCC/C=C\\CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,7Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 4,5-saturated-trans-2-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E,7Z)-hexadecadienoyl-CoA.


The molecule <smiles>CC1=CC(=C(C2=C1C(=O)OC3=C(C(=C(C=C3O2)OC)C(=O)C=C(C)C)C)C=O)O</smiles> is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a hydroxy group at position 3, a methoxy group at position 7, methyl groups at positions 1 and 9, a 3-methylbut-2-enoyl group at position 8, a formyl group at position 4 and an oxo group at position 11. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an enone, an organic heterotricyclic compound, a member of phenols, an aromatic ether and an aromatic ketone.


The molecule <smiles>C(C(=O)[C@@H](C(=O)[O-])N)OP(=O)([O-])[O-]</smiles> is a triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate OH groups of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid and a (2S)-2-ammonio-3-oxo-4-(phosphonatooxy)butanoate(2-).


The molecule <smiles>CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F</smiles> <smiles>CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F</smiles> is Alexa Fluor 430(1-). It has the role of fluorochrome .  It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as organic heterotricyclic compound , pyrrolidinone .


The molecule <smiles>CC(C)[C@@H]1C[C@@H](OC(=O)C2(C)OC2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> <smiles>CC(C)[C@@H]1C[C@@H](OC(=O)C2(C)OC2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> is Blumeaene M. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCC(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 a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybutanoic acid. It is a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a 2-hydroxybutyric acid. It is a conjugate acid of a 2-hydroxybutanoyl-CoA(4-).


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


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


The molecule <smiles>CC(C)[C@@H]1C[C@H](OC(C)=O)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> <smiles>CC(C)[C@@H]1C[C@H](OC(C)=O)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> is Blumeaene L. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O</smiles> is a L-lysine derivative. It has a role as a siderophore and an Escherichia coli metabolite. It is a conjugate acid of an aerobactinate(3-).


The molecule <smiles>C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O</smiles> is a complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile. It has a role as an antimicrobial agent, an antibacterial drug and a bacterial metabolite. It derives from a vancomycin aglycone. It is a conjugate base of a vancomycin(1+).


The molecule <smiles>CC1=CC([N+](=C2C1=CC3=CC4=C(C=C(C=C4)N(C)C)C(C3=C2)(C)C)CCCC(=O)O)(C)C.[O-]Cl(=O)(=O)=O</smiles> is an organic heterotetracyclic compound and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 635-2(1+).


The molecule <smiles>CC(C)[C@@H]1C[C@H](OC(=O)C(C)(O)C(C)O)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> <smiles>CC(C)[C@@H]1C[C@H](OC(=O)C(C)(O)C(C)O)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> is Blumeaene K, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C1=CC(=C(C(=C1)O)S(=O)(=O)O)O</smiles> is a dihydroxybenzenesulfonic acid that is resorcinol in which the hydrogen ortho- to both of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol.


The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)O</smiles> is a non-proteinogenic L-alpha-amino acid that is L-methionine in which one of the hydrogens attached to the amino group bas been replaced by a carboxy group. It is a L-methionine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a N-carboxy-L-methionine(2-).


The molecule <smiles>C12=C(C(C)=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)C/C=C(/CCC(=O)[O-])\C)OC)COC2=O</smiles> <smiles>C12=C(C(C)=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)C/C=C(/CCC(=O)[O-])\C)OC)COC2=O</smiles> is mycophenolate 7-O-beta-D-glucuronide(2-). It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[C@@H]1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> <smiles>CC(C)[C@@H]1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> is Blumeaene E2. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC3=CC=CC=C32)CO)O)O</smiles> is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 1-naphthyl group. It has a role as a chromogenic compound. It is a member of naphthalenes and a N-acetyl-beta-D-glucosaminide. It derives from a 1-naphthol.


The molecule <smiles>CCC(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of propionic acid. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a propionic acid. It is a conjugate acid of a propionyl-CoA(4-).


The molecule <smiles>CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O)O</smiles> is a disaccharide derivative that is the octyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-glucose. It is a glycoside and a disaccharide derivative.


The molecule <smiles>CC(C)[C@@H]1C[C@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> <smiles>CC(C)[C@@H]1C[C@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O</smiles> is Blumeaene E1. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2</smiles> is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the oxatetracyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has a role as an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antibacterial agent and a bacterial metabolite. It is a dihydroxybenzoic acid, a polycyclic cage, a cyclic ether, a cyclic ketone, an aromatic amide and a monocarboxylic acid amide.


The molecule <smiles>CN1C=NC=C1C[C@@H](C(=O)[O-])NC(=O)CC[NH3+]</smiles> is zwitterionic form of anserine. It has a role as an animal metabolite. It is a tautomer of an anserine.


The molecule <smiles>[NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O</smiles> is dianion of 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid having anionic carboxyl and phosphate groups and a protonated amino group. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-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>[H][C@@]12C[C@@H](O[C@@H](C)[C@@H](O)[C@H](Br)C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)C=C=CBr</smiles> <smiles>[H][C@@]12C[C@@H](O[C@@H](C)[C@@H](O)[C@H](Br)C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)C=C=CBr</smiles> is Obtusallene X, (rel)-. It has the role of metabolite .  It is also related to or classified as allenes  . It is also related to or classified as oxolanes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=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)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(1-).


The molecule <smiles>C(=C/C(=O)O)\\C(=C/C(=O)C(=O)O)\\[N+](=O)[O-]</smiles> is an oxo dicarboxylic acid that is 6-oxohepta-2,4-dienedioic acid substituted at position 4 by a nitro group. It is a C-nitro compound, an oxo dicarboxylic acid and a ketone. It is a conjugate acid of a 4-nitro-6-oxohepta-2,4-dienedioate.


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


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-]</smiles> is a 5alpha-androstan-3beta,17alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3beta,17alpha-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17alpha-diol disulfate.


The molecule <smiles>O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O)NC(C)=O)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)O[C@H]9[C@@H]([C@H](C(O[C@@H]9CO)O)NC(C)=O)O)NC(C)=O)O)O)NC(C)=O)O)NC(=O)C</smiles> <smiles>O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O)NC(C)=O)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)O[C@H]9[C@@H]([C@H](C(O[C@@H]9CO)O)NC(C)=O)O)NC(C)=O)O)O)NC(C)=O)O)NC(=O)C</smiles> is an amino oligosaccharide in which two N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units are linked alpha(1->3) and alpha(1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosyl-(1->4)-N-acetyl-D-glucose trisaccharide. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC</smiles> is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6, 7 and 4'. It has a role as a plant metabolite. It derives from a flavanone.


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)CC4CC4</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)CC4CC4</smiles> is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)C(=O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> <smiles>[H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)C(=O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> is trigoxyphin B. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O</smiles> is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'. It has a role as a plant metabolite and an antineoplastic agent. It derives from a dihydrochalcone.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)[NH3+]</smiles> is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of neocasomorphin. It is the major species at pH 7.3. It is a conjugate base of a neocasomorphin.


The molecule <smiles>[H+].C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the monosodium salt of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It has a role as an iron chelator. It contains a ferrozine(2-).


The molecule <smiles>[H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> <smiles>[H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> is trigoxyphin A. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a glycosyloxyflavone, a monomethoxyflavone, a C-glycosyl compound and a monosaccharide derivative. It derives from an isoscoparin.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)[O-])C4=CNC5=CC=CC=C54</smiles> is a monocarboxylic acid anion that is the conjugate base of protodeoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a protodeoxyviolaceinic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 3-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\C=C\C=C/C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1</smiles> <smiles>[H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\C=C\C=C/C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1</smiles> is Trigonosin F, (rel)-. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>C(C[C@@H](C(=O)[O-])N)CN</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-ornithine. It has a role as a human metabolite. It is an ornithinate and a L-alpha-amino acid anion. It is a conjugate base of a L-ornithine.


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


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CN)NC(=O)[C@H]1[C@@H](O1)C(=O)N</smiles> is a member of the family of dapdiamides consisting of 3-aminoalanylvaline, in which the N-terminus is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It is a dapdiamide and an epoxide. It is a tautomer of a dapdiamide E zwitterion.


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)CN(C)C</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)CN(C)C</smiles> is N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\C=C\C=C\C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1</smiles> <smiles>[H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\C=C\C=C\C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1</smiles> is Trigonosin E, (rel)-. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC=C2C[C@H](C(=O)O)N</smiles> is a 7-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is a 7-chlorotryptophan, a D-tryptophan derivative and a D-alpha-amino acid. It is an enantiomer of a 7-chloro-L-tryptophan.


The molecule <smiles>C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O</smiles> is a gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. It has a role as an antineoplastic agent, an antioxidant, a Hsp90 inhibitor, a neuroprotective agent and a plant metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-epigallocatechin.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F</smiles> is N-[(5R,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@H](C)[C@H](O)[C@]11O[C@](C)([C@H]1O)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](OC(C)=O)[C@@H](C)[C@]21O)C(C)=C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@H](O)[C@]11O[C@](C)([C@H]1O)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](OC(C)=O)[C@@H](C)[C@]21O)C(C)=C</smiles> is Trigonosin D. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA.


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


The molecule <smiles>Oc1ccc2ccc3ccccc3c2c1O</smiles> <smiles>Oc1ccc2ccc3ccccc3c2c1O</smiles> is phenanthrene-3,4-diol. It has the role of mouse metabolite . It is also related to or classified as phenanthrenediol  .


The molecule <smiles>[H][C@]12OC3(O[C@]1([C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](O)[C@@]3(O)[C@H](O)[C@](C)(O)[C@@H](O)[C@@]21[H])C(C)=C)c1ccccc1</smiles> <smiles>[H][C@]12OC3(O[C@]1([C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](O)[C@@]3(O)[C@H](O)[C@](C)(O)[C@@H](O)[C@@]21[H])C(C)=C)c1ccccc1</smiles> is Trigonosin C. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)/C(=N\\OC)/C1=CSC(=N1)N</smiles> is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is a member of 1,3-thiazoles, an oxime O-ether, an amino acid amide and a L-serine derivative.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a cytosine.


The molecule <smiles>S([C@]1(NC(=O)[C@H](CO)NC1=O)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> <smiles>S([C@]1(NC(=O)[C@H](CO)NC1=O)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> is 3-(methylthio)phomamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CC)(O)(C)C</smiles> <smiles>C(CC)(O)(C)C</smiles> is A tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has the role of protic solvent . It is also related to or classified as aliphatic alcohol  . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>CC[NH+](CC)CC.CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F</smiles> <smiles>CC[NH+](CC)CC.CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F</smiles> is Alexa Fluor 430. It has the role of fluorochrome . It is also related to or classified as organic heterotricyclic compound , methanesulfonate salt , pyrrolidinone .


The molecule <smiles>C(=C\\C(=O)O)\\C(=O)/C=C/O</smiles> is a muconic semialdehyde, an alpha,beta-unsaturated monocarboxylic acid and a 3-oxo aldehyde. It is a conjugate acid of a (2Z,4E)-4-hydroxymuconic semialdehyde(1-).


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@H](CO2)C)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@H](CO2)C)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> is Trigonosin B. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C(=[NH2+])(N)N.[Cl-]</smiles> is an organic chloride salt and a one-carbon compound. It has a role as a protein denaturant. It contains a guanidinium.


The molecule <smiles>CN1CC[C@]23[C@@H]4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4</smiles> is the beta,gamma-unsaturated ketone resulting from the hydrolysis of the methyl enol ether group of thebaine. It is a key intermediate in the biosynthesis of codeine and morphine in the opium poppy, Papaver somniferum. It is a morphinane alkaloid and an organic heteropentacyclic compound. It is a conjugate base of a neopinone(1+). It derives from a hydride of a morphinan.


The molecule <smiles>CC1=CC=CS1</smiles> is a member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has a role as a flavouring agent and a Maillard reaction product. It is a member of thiophenes and a volatile organic compound. It derives from a thiophene.


The molecule <smiles>[H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> <smiles>[H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> is Trigonosin A. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is an ionic macromolecule consisting of (6R)-5,10-methenyltetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methenyltetrahydrofolate.


The molecule <smiles>C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)[NH3+].[Cl-].[Cl-].O.O</smiles> <smiles>C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)[NH3+].[Cl-].[Cl-].O.O</smiles> is A hydrate that is the dihydrate form of thiamine hydrochloride. It is also related to or classified as vitamin B1 , hydrate .


The molecule <smiles>COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC</smiles> is a berberine alkaloid consisting of columbamine having four extra hydrogens at positions 5, 8, 13 and 13a and (S)-configuration. It is a berberine alkaloid and an organic heterotetracyclic compound. It derives from a columbamine.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)CC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)CC(F)(F)F</smiles> is 1-(2-chlorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2,2,2-trifluoroethylsulfonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@@H](Br)[C@H](Cl)C\C=C/C[C@@H](Cl)[C@H](O)C\C=C\C#C</smiles> <smiles>CC[C@@H](Br)[C@H](Cl)C\C=C/C[C@@H](Cl)[C@H](O)C\C=C\C#C</smiles> is (E)-Adrienyne, [rel(threo)]-. It has the role of metabolite . It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)[O-]</smiles> is an icosatetraenoate that is the conjugate base of (5Z,11Z,14Z,17Z)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z,17Z)-icosatetraenoic acid.


The molecule <smiles>COc1cccc(O)c1</smiles> <smiles>COc1cccc(O)c1</smiles> is A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. Its functional parent is resorcinol .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>C/C=C\\C=C\\C(=O)O</smiles> is one of four possible geometric isomers of sorbic acid, having trans- and cis-double bonds at positions 2 and 4 respectively.


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


The molecule <smiles>C[Mg]Cl</smiles> <smiles>C[Mg]Cl</smiles> is methylmagnesium chloride. It is also related to or classified as alkylmagnesium halide , one-carbon compound .


The molecule <smiles>CC[C@@H](Br)[C@H](Cl)C\C=C/C[C@@H](Cl)[C@H](O)C\C=C/C#C</smiles> <smiles>CC[C@@H](Br)[C@H](Cl)C\C=C/C[C@@H](Cl)[C@H](O)C\C=C/C#C</smiles> is Z-Adrienyne, (rel)-. It has the role of metabolite . It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-capryl-sn-glycero-3-phosphate. It is a conjugate base of a 1-decanoyl-sn-glycero-3-phosphate.


The molecule <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O</smiles> <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O</smiles> is A cationic fluorescent dye derived from a heteropentacyclic ring system. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>CCCCCC(CC(=O)O)O</smiles> is an 8-carbon, beta-hydroxy fatty acid which may be a marker for primary defects of beta-hydroxy fatty acid metabolism. Repeating unit of poly(3-hydroxyoctanoic acid), a biopolymer used by numerous bacterial species as carbon and energy reserves. It is a 3-hydroxy monocarboxylic acid, a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from an octanoic acid. It is a conjugate acid of a 3-hydroxyoctanoate.


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-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>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an acylglycerophosphoacylglycerol(1-) that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol.


The molecule <smiles>C1=CC=CC=2SC(=[N+](C12)C)C(=C3C=C(N(C4=CC=CC=C34)C=5C=CC=CC5)N(CCCN(C)C)CCCN(C)C)[H]</smiles> <smiles>C1=CC=CC=2SC(=[N+](C12)C)C(=C3C=C(N(C4=CC=CC=C34)C=5C=CC=CC5)N(CCCN(C)C)CCCN(C)C)[H]</smiles> is A cyanine dye that is 1-phenylquinoline which is substituted at position 2 by a bis[3-(dimethylamino)propyl]amino group and at position 4 by a (3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene group. The counter ion is not stated. A fluorochrome that selectively binds double-stranded DNA and has characteristics similar to that of SYBR-Green I. It has the role of fluorescent dye .  It is also related to or classified as tertiary amine  . It is also related to or classified as quinolines , benzothiazoles , cyanine dye .


The molecule <smiles>C\C=C\[C@H]1C\C=C/C[C@@H](Cl)[C@@H](CC(OC(C)=O)C=C=CBr)O1</smiles> <smiles>C\C=C\[C@H]1C\C=C/C[C@@H](Cl)[C@@H](CC(OC(C)=O)C=C=CBr)O1</smiles> is (-)-4-Acetoxymarilzallene, (rel)-. It has the role of metabolite . It is also related to or classified as allenes  . It is also related to or classified as oxacycle .


The molecule <smiles>C(CCCCC/C=C/C(=O)O)CCCCCO</smiles> is an omega-hydroxy fatty acid that is trans-2-tetradecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-tetradecenoic acid.


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N)O</smiles> is a dipeptide composed of L-threonine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-tyrosine.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)C1=CC=CC=C1C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)OCC(=O)O</smiles> is a carboxylic ester that is the ethyl ester of fluorescein in its ring-opened acid form and substituted on one of the oxygen functions of the xanthene nucleus by a carboxymethyl group. It has a role as a fluorescent probe. It is an ethyl ester and a dicarboxylic acid monoester. It derives from a fluorescein.


The molecule <smiles>C\C=C\[C@H]1C\C=C/C[C@@H](Cl)[C@@H](C[C@@H](OC(C)=O)C=C=CBr)O1</smiles> <smiles>C\C=C\[C@H]1C\C=C/C[C@@H](Cl)[C@@H](C[C@@H](OC(C)=O)C=C=CBr)O1</smiles> is (+)-4-Acetoxymarilzallene. It has the role of metabolite . It is also related to or classified as allenes  . It is also related to or classified as oxacycle .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC(C4O)O)O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA.


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])CC(=O)C(=O)[O-]</smiles> is conjugate base of (S)-2-amino-6-oxopimelic acid. It is an amino acid zwitterion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2-amino-6-oxopimelic acid.


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C\C=C\[C@H]1C\C=C/C[C@@H](Cl)[C@@H](C[C@@H](O)C=C=CBr)O1</smiles> <smiles>C\C=C\[C@H]1C\C=C/C[C@@H](Cl)[C@@H](C[C@@H](O)C=C=CBr)O1</smiles> is Marilzallene, (rel)-. It has the role of metabolite . It is also related to or classified as allenes  . It is also related to or classified as oxacycle .


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is conjugate base of vitexin 2''-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a vitexin 2''-O-beta-D-glucoside.


The molecule <smiles>COc1cc(ccc1O)C([O-])=O</smiles> <smiles>COc1cc(ccc1O)C([O-])=O</smiles> is A methoxybenzoate that is the conjugate base of vanillic acid. It has the role of plant metabolite . It is also related to or classified as methoxybenzoate , monohydroxybenzoate .


The molecule <smiles>C(C(C(=O)O)N)N</smiles> is a diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. It has a role as an Escherichia coli metabolite. It is a diamino acid, a beta-amino acid, a non-proteinogenic alpha-amino acid and an alanine derivative. It derives from a propionic acid. It is a conjugate acid of a 3-aminoalaninate. It is a tautomer of a 3-aminoalanine zwitterion.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. 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=C1Br)Br)OC2=C(C(=C(C=C2)Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 3, 4, 2', and 4' positions have been replaced by bromines.


The molecule <smiles>[H][C@@]12C[C@@H](O[C@@H](C)[C@@]3([H])O[C@]3([H])C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)\C=C\C(=O)OC</smiles> <smiles>[H][C@@]12C[C@@H](O[C@@H](C)[C@@]3([H])O[C@]3([H])C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)\C=C\C(=O)OC</smiles> is rel-3-((1S,2S,4R,6R,7S,9R,11R,12R)-2-Bromo-12-chloro-7-methyl-5,8,14-trioxa-tricyclo[9.2.1.0[4,6]]tetradec-9-yl)-acrylic acid methyl ester. It has the role of metabolite . It is also related to or classified as fatty acid ester  .


The molecule <smiles>CC1=C([C@]2(CCC(=O)C([C@@H]2C[C@H]1O)(C)C)C)CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a triterpenoid and a member of octahydronaphthalenes.


The molecule <smiles>CCC#N</smiles> is a nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide compound consisting of a beta-D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->3)-{alpha-D-Man-(1->3)-[{alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a (1->4)-linkage and two alpha-L-Fuc residues attached via (1->3)- and (1->6)-linkages. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>[NH+]1=CC=C(C=2C1=CC(Cl)=CC2)NC(CCC[NH+](CC)CC)C</smiles> <smiles>[NH+]1=CC=C(C=2C1=CC(Cl)=CC2)NC(CCC[NH+](CC)CC)C</smiles> is A quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug chloroquine. It is the major species at pH 7.3. It is a conjugate acid of chloroquine . It is also related to or classified as tertiary ammonium ion  . It is also related to or classified as quinolinium ion .


The molecule <smiles>S(O[C@H]1[C@H](O)O[C@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@H](O)O[C@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> is A carbohydrate acid derivative that is alpha-L-iduronic acid  in which the hydroxy group at position 2 has been converted into the correspondinghydrogen sullfate derivative. It is also related to or classified as carbohydrate sulfate , carbohydrate acid derivative .


The molecule <smiles>[H][C@@]12C[C@@H](O[C@@H](C)[C@@]3([H])O[C@]3([H])C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)C=C=CBr</smiles> <smiles>[H][C@@]12C[C@@H](O[C@@H](C)[C@@]3([H])O[C@]3([H])C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)C=C=CBr</smiles> is 12-Epoxyobtusallene IV. It has the role of metabolite .  It is also related to or classified as allenes  . It is also related to or classified as oxolanes .


The molecule <smiles>C[C@@]1(C[C@]2([C@H](CC(=O)O2)OO1)C)CCCCCCCC/C=C/C=C/C3=CC=CC=C3</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.


The molecule <smiles>CC(C)CCCCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid consisting of tridecanoic acid carrying a 12-methyl group. It is a long-chain fatty acid and a branched-chain saturated fatty acid. It is a conjugate acid of an isomyristate.


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


The molecule <smiles>CC(CCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy fatty acid that is the conjugate base of 5-hydroxyhexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a medium-chain fatty acid anion and a hydroxy saturated fatty acid anion. It is a conjugate base of a 5-hydroxyhexanoic acid.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC\C=C/CCCCCCN3CC[C@@]4([H])[C@]([H])(CCCCCCC[C@H](C)CCN(C1)C[C@@]4([H])C2)C3</smiles> <smiles>[H][C@@]12CC\C=C/CCCCCCN3CC[C@@]4([H])[C@]([H])(CCCCCCC[C@H](C)CCN(C1)C[C@@]4([H])C2)C3</smiles> is Xestoproxamine C, (rel)-. It has the role of metabolite . It is also related to or classified as piperidines .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC(=O)[C@H](CCO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC(=O)[C@H](CCO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)NC(=O)[C@H](CCO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)C)NC(=O)[C@H](CCO)O)O)OC)O)NC(=O)[C@H](CCO)O</smiles> is an amido pentasaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It derives from an alpha-D-mannose.


The molecule <smiles>CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3</smiles> is a nitrazepam which is substituted at positions 1 by a methyl group. It is used as an anticonvulsant and as a hypnotic for the short-term management of insomnia. It has a role as a sedative, an antispasmodic drug, an anticonvulsant and a GABA modulator. It is a 1,4-benzodiazepinone and a C-nitro compound. It derives from a nitrazepam.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C</smiles> is A  withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has the role of antineoplastic agent .  It is also related to or classified as delta-lactone  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as epoxy steroid , 20-hydroxy steroid , ergostanoid , 4-hydroxy steroid , withanolide .


The molecule <smiles>[H][C@@]12CC\C=C/CCCCCCN3CC[C@@]4([H])[C@@]([H])(CCCCCCCCCCN(C1)C[C@@]4([H])C2)C3</smiles> <smiles>[H][C@@]12CC\C=C/CCCCCCN3CC[C@@]4([H])[C@@]([H])(CCCCCCCCCCN(C1)C[C@@]4([H])C2)C3</smiles> is Xestoproxamine B, (rel)-. It has the role of metabolite . It is also related to or classified as piperidines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)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)O)O)O)O)O)O)O</smiles> is an alpha-D-Manp-(1->6)-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the dimannopyranosyl group is attached to the diacetylchitobiose moiety by beta-(1->4) glycosidic bond. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a beta-L-Ara4N-lipid A(2-) that is obtained from E. coli. It derives from a lipid A(4-) (E. coli). It is a conjugate base of a beta-L-Ara4N-lipid A (E. coli).


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@@H](CO2)C)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@@H](CO2)C)C)OC)C</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .