The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> is N-[(4R,7R,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C1[C@@](OC[C@H](O)[C@@H]1O)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5)[H])[C@@H]6OC[C@@H](O)[C@H](O)C6O</smiles> <smiles>O(C1[C@@](OC[C@H](O)[C@@H]1O)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5)[H])[C@@H]6OC[C@@H](O)[C@H](O)C6O</smiles> is Isomollupentin 7-O-glucoside-2''-O-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C(O)=O)=O</smiles> <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C(O)=O)=O</smiles> is an O-acyl carbohydrate obtained by the formal condensation of the 20-carboxy group of 20-hydroxy-20-oxoleukotriene B4 with the anomeric hydroxy group of beta-D-glucuronic acid. Its functional parent is 20-hydroxy-20-oxoleukotriene B4 . It is a conjugate acid of 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)(2-) .  It is also related to or classified as leukotriene  . It is also related to or classified as glucosiduronic acid , dicarboxylic acid , O-acyl carbohydrate .


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)CC3=CC=C(C=C3)C4=CC=CC=N4</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)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-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>[Cl-].C[N+](C)(C)CCOC(N)=O</smiles> <smiles>[Cl-].C[N+](C)(C)CCOC(N)=O</smiles> is carbachol. It has the role of non-narcotic analgesic . It has the role of cardiotonic drug . It has the role of muscarinic agonist . It has the role of nicotinic acetylcholine receptor agonist . It has the role of miotic . It is also related to or classified as carbamate ester , ammonium salt .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#30. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)OCCC(C(=O)O)N</smiles> is an alpha-amino acid that is homoserine in which the alcoholic hydroxy group has been converted to the corresponding acetate. It is an acetate ester and a non-proteinogenic alpha-amino acid. It derives from a homoserine. It is a tautomer of an O-acetylhomoserine zwitterion.


The molecule <smiles>CCC(C)C(=O)O[C@@H]1C[C@]2([C@H](C[C@](O2)([C@H](C[C@@H]3[C@@H]1C(=C)C(=O)O3)C)O)O)C</smiles> is an organic heterocricyclic compound and germacranolide with formula C20H30O7 isolated from Viguiera linearis. It has a role as a plant metabolite. It is a sesquiterpenoid, an organic heterotricyclic compound, a cyclic hemiketal, a bridged compound, a gamma-lactone, a carboxylic ester, a secondary alcohol and a germacranolide.


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


The molecule <smiles>C(/C=C(/CC\C=C(\CC/C=C(\C)/CC[C@H]1C(C)(O1)C)/C)\C)C2=C(C=C(OC2=O)C)O</smiles> <smiles>C(/C=C(/CC\C=C(\CC/C=C(\C)/CC[C@H]1C(C)(O1)C)/C)\C)C2=C(C=C(OC2=O)C)O</smiles> is (S)-2-trans,6-trans,10-trans-epoxygeranylgeranyl-triacetate lactone. Its functional parent is 2-trans,6-trans,10-trans-geranylgeranyl-triacetate lactone . It is also related to or classified as isoprenoid  . It is also related to or classified as epoxide  .


The molecule <smiles>C=1C=C2C(=C(C1)C(O)=O)N=C3C(C(=CC=C3)C(O)=O)=N2</smiles> <smiles>C=1C=C2C(=C(C1)C(O)=O)N=C3C(C(=CC=C3)C(O)=O)=N2</smiles> is A member of the class of phenazines carrying carboxy substituents at positions 1 and 6. A natural product found in Streptomyces species. It has the role of bacterial metabolite . It is a conjugate acid of phenazine-1,6-dicarboxylate . It is also related to or classified as dicarboxylic acid , phenazines .


The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C([O-])=O)=O</smiles> <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C([O-])=O)=O</smiles> is A leukotriene anion obtained by deprotonation of the carboxylic acid functions of 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide); major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as leukotriene anion , carbohydrate acid derivative anion .


The molecule <smiles>CC(C)C(O)=O</smiles> <smiles>CC(C)C(O)=O</smiles> is A branched fatty acid comprising propanoic acid carrying a methyl branch at C-2. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of Daphnia magna metabolite . It is a conjugate acid of isobutyrate . It is also related to or classified as fatty acid 4:0  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


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)C(=O)COC</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)C(=O)COC</smiles> is 1-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-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>OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is 5-dehydro-D-gluconic acid. It has the role of Escherichia coli metabolite . Its functional parent is D-gluconic acid . It is a conjugate acid of 5-dehydro-D-gluconate . It is also related to or classified as ketoaldonic acid , hexonic acid .


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


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C(=CN2)C=O</smiles> is a quinolone that is 4-quinolone substituted at position 3 by a formyl group. It is a quinolone and an aldehyde.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#30. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[N+](=C1C=CC2=C(C=C(OC2=C1)C(C)(C)C)/C=C/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)CCCS(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic disodium salt having 2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-732(2-).


The molecule <smiles>CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)O)O</smiles> is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and one of the hydrogens of the exocyclic amino function is substituted by a 3-iodobenzyl group. It has a role as an adenosine A3 receptor agonist. It is a member of adenosines, an organoiodine compound and a monocarboxylic acid amide. It derives from an adenosine.


The molecule <smiles>[H+].C1CC2=C([C@H](C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-eberconazole. It is a conjugate acid of a (S)-eberconazole. It is an enantiomer of a (R)-eberconazole(1+).


The molecule <smiles>OC(=O)Nc1ccccc1</smiles> <smiles>OC(=O)Nc1ccccc1</smiles> is phenylcarbamic acid. Its functional parent is carbamic acid . It is also related to or classified as amino acid .


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


The molecule <smiles>COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NCc1c(Cl)cccc1Cl</smiles> <smiles>COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NCc1c(Cl)cccc1Cl</smiles> is an alanine derivative that is methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate in which one of the hydrogens attached to the primary amino group is replaced by a 2,6-dichlorobenzyl group. Its functional parent is methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as quinolines , secondary amino compound , non-proteinogenic amino acid derivative .


The molecule <smiles>C=1C(=C(C=C(C1)O)O)CC(NC(C(NCCCCCNC(CCNCCCCNC(C(CCCN=C(N)N)N)=O)=O)=O)CC(O)=O)=O</smiles> <smiles>C=1C(=C(C=C(C1)O)O)CC(NC(C(NCCCCCNC(CCNCCCCNC(C(CCCN=C(N)N)N)=O)=O)=O)CC(O)=O)=O</smiles> is NSTX-3. It has the role of neurotoxin . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#28-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[C@H](C)[C@H](C(=O)O)O</smiles> is a valeric acid derivative having an (R)-hydroxy substituent at the 2-position and an (S)-methyl substituent at the 3-position; one of 4 steroisomers of 2-hydroxy-3-methylpentanoic acid, generated by isoleucine metabolism. Found at significantly higher levels than normal in patients with maple syrup urine disease (MSUD). It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy-3-methylpentanoic acid. It derives from a valeric acid. It is a conjugate acid of a (2R,3S)-2-hydroxy-3-methylpentanoate.


The molecule <smiles>CCC1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 4-ethylphenyl sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is a tautomer of a 4-ethylphenyl sulfate.


The molecule <smiles>C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a dihydroagarofuran sesquiterpenoid with formula C36H45NO17 that is isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a bridged compound and a sesquiterpene alkaloid.


The molecule <smiles>C(/C=C(/CC[C@@]1([C@@]2([C@](C(C)([C@](CC2)(OC(=O)C)[H])C)(CCC1=C)[H])C)[H])\C)C3=C(C=C(OC3=O)C)O</smiles> <smiles>C(/C=C(/CC[C@@]1([C@@]2([C@](C(C)([C@](CC2)(OC(=O)C)[H])C)(CCC1=C)[H])C)[H])\C)C3=C(C=C(OC3=O)C)O</smiles> is sartorypyrone G. It is also related to or classified as bicyclic compound , diterpene lactone .


The molecule <smiles>C1=C(NC(=S)N1)/C=C/C(=O)[O-]</smiles> <smiles>C1=C(NC(=S)N1)/C=C/C(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is ergothioneine thione form . It is also related to or classified as urocanate  .


The molecule <smiles>Nc1nc(O)c2N=C(CNc2n1)COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>Nc1nc(O)c2N=C(CNc2n1)COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C=1C(=CC=2[C@H](C(=O)O)NC(=O)[C@]3([C@](C4=CC=C(OC=5C(O)=C6OC=7C(Cl)=CC(C[C@]8([H])C(=O)N[C@@](C(N[C@](C(N[C@@]([H])(C(N3)=O)C=9C=C(C(=CC9)O)C2C1O)O)([H])C(=C6)C5)=O)([H])C%10=CC(=CC(=C%10)O)OC%11=CC(=CC=C%11O)C(N%12C=C(COCCOCCOCCOCCN%13C(=O)C(SCCCCCC)=C(SCCCCCC)C%13=O)N=N%12)C(=O)N8)=CC7)C(Cl)=C4)([H])O[C@@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%14NC(=O)C)[H])O</smiles> <smiles>C=1C(=CC=2[C@H](C(=O)O)NC(=O)[C@]3([C@](C4=CC=C(OC=5C(O)=C6OC=7C(Cl)=CC(C[C@]8([H])C(=O)N[C@@](C(N[C@](C(N[C@@]([H])(C(N3)=O)C=9C=C(C(=CC9)O)C2C1O)O)([H])C(=C6)C5)=O)([H])C%10=CC(=CC(=C%10)O)OC%11=CC(=CC=C%11O)C(N%12C=C(COCCOCCOCCOCCN%13C(=O)C(SCCCCCC)=C(SCCCCCC)C%13=O)N=N%12)C(=O)N8)=CC7)C(Cl)=C4)([H])O[C@@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%14NC(=O)C)[H])O</smiles> is (1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[2-[2-[2-[2-[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(C)O[C@@H]2CO)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(C)O[C@@H]2CO)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is the conjugate base of the alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group; major species at pH 7.3. It is also related to or classified as N-acetyl-D-glucosaminyl groups , organic anionic group .


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


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


The molecule <smiles>CC(C)(C)C1=NN=C(N(C1=O)N)SC</smiles> is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, tert-butyl group at position 6 and a methylsulfanyl group at position 3. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a member of 1,2,4-triazines, an organic sulfide and a cyclic ketone.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#28. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)OC3=CC=CC=C3O2</smiles> is the simplest member of the class of depsidones comprising of a heterotricyclic system that is 11H-dibenzo[b,e][1,4]dioxepine substituted by an oxo group at position 11. It is a member of depsidones and an organic heterotricyclic compound.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> is a fatty amide, a member of catechols and a secondary carboxamide. It derives from a dopamine and an arachidonic acid.


The molecule <smiles>CCCCN(CCCC)CC(C1=CC(=CC\\2=C1C3=C(/C2=C/C4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O</smiles> is a member of the class of fluorenes that is 9-(p-chlorobenzylidene)-9H-fluorene which is substitutec by chlorine at positions 2 and 7, and by a 2-(dibutylamino)-1-hydroxyethyl group at position 4. An antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It is a tertiary amine, a member of monochlorobenzenes, a secondary alcohol and a member of fluorenes.


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


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=O)C=C3C4=CC(O)=C(O)C=C4)C=C(OC)C2)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=O)C=C3C4=CC(O)=C(O)C=C4)C=C(OC)C2)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is 5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-xylosyl-(1->6)-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of an alpha-D-glucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is D-galactopyranose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5R,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)CNC(=O)CN</smiles> is a tripeptide composed of glycine, glycine and L-alanine residues joined in sequence. It has a role as a metabolite.


The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC</smiles> is (S)-1,2-didecanoylglycerol. It is also related to or classified as 1,2-didecanoylglycerol  . It is also related to or classified as 1,2-diacyl-sn-glycerol  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#28. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[Se]C[C@H](C(=O)[O-])N</smiles> is a D-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is a conjugate base of a Se-methyl-D-selenocysteine. It is an enantiomer of a Se-methyl-L-selenocysteinate.


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O</smiles> is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-arabinopyranoside. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.


The molecule <smiles>C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O)OC</smiles> is a lignan that is 2,3-diemthylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a lignan.


The molecule <smiles>O([C@@H]1OC([C@@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4</smiles> <smiles>O([C@@H]1OC([C@@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4</smiles> is Leucopelargonidin 3-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC[C@H]1N[C@H]([C@H](O)[C@@H](O)[C@@H]1O)S(O)(=O)=O</smiles> <smiles>OC[C@H]1N[C@H]([C@H](O)[C@@H](O)[C@@H]1O)S(O)(=O)=O</smiles> is A hydroxypiperidine that is duvoglustat carrying a sulfo group at position 6beta. It is an alpha-glucosidase inhibitor and an activator of the human glucose sensor SGLT3. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is duvoglustat . It is also related to or classified as organosulfonic acid  . It is also related to or classified as hydroxypiperidine .


The molecule <smiles>C12=C(C(=C3C(=C1)OC(=CC3=O)C)O)C(=CC(=C2)O)O</smiles> <smiles>C12=C(C(=C3C(=C1)OC(=CC3=O)C)O)C(=CC(=C2)O)O</smiles> is A member of the class of benzochromenones that is 4H-benzo[g]chromen-4-one carrying a methyl group at position 2 and a hydroxy group at positions 5, 6 and 8, respectively. It has the role of plant metabolite . It is a conjugate acid of norrubrofusarin(1-) . It is also related to or classified as phenols  . It is also related to or classified as heptaketide , naphtho-gamma-pyrone , benzochromenone .


The molecule <smiles>COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl</smiles> <smiles>COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl</smiles> is A non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine. Its functional parent is N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine . It is also related to or classified as dichlorobenzene  . It is also related to or classified as methyl ester  .  It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as quinolines , tertiary amino compound , non-proteinogenic amino acid derivative .


The molecule <smiles>OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O</smiles> <smiles>OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O</smiles> is ethylenediaminetetraacetic acid. It has the role of copper chelator . It has the role of geroprotector . It has the role of calcium chelator . It has the role of antidote . It has the role of anticoagulant . It is a conjugate acid of EDTA(2-) . It is also related to or classified as ethylenediamine derivative , tetracarboxylic acid , polyamino carboxylic acid .


The molecule <smiles>[H]OS(=O)(=O)SS([O-])(=O)=O</smiles> <smiles>[H]OS(=O)(=O)SS([O-])(=O)=O</smiles> is trithionate(1-). It is a conjugate acid of trithionate(2-) . It is also related to or classified as sulfur oxoanion .


The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylxylose consisting of a beta-D-glucopyranose residue and a D-xylopyranose residue joined in sequence by a (1->5) glycosidic bond. Its functional parent is D-xylofuranose . Its functional parent is beta-D-glucose . It is also related to or classified as glycosylxylose .


The molecule <smiles>C12=C(C(=C3C(=C1)OC(=CC3=O)C)[O-])C(=CC(O)=C2C=4C5=C(C(=C6C(=C5)OC(=CC6=O)C)[O-])C(=CC4O)O)O</smiles> <smiles>C12=C(C(=C3C(=C1)OC(=CC3=O)C)[O-])C(=CC(O)=C2C=4C5=C(C(=C6C(=C5)OC(=CC6=O)C)[O-])C(=CC4O)O)O</smiles> is A phenolate anion that is the conjugate base of ustilaginoidin A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>C1=C(C(=CC(=C1)[C@]2(OC[C@]3([C@@]2(CO[C@@]3(C4=CC=C(C(=C4)O)O)[H])[H])[H])[H])O)O</smiles> <smiles>C1=C(C(=CC(=C1)[C@]2(OC[C@]3([C@@]2(CO[C@@]3(C4=CC=C(C(=C4)O)O)[H])[H])[H])[H])O)O</smiles> is A furofuran that is (+)-sesamin in which both of the methylene acetals groups have been hydrolysed to afford the corresponding bis-catechol. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. It has the role of plant metabolite . Its functional parent is (+)-sesamin monocatechol . Its functional parent is (+)-sesamin . It is also related to or classified as lignan  . It is also related to or classified as catechols  . It is also related to or classified as furofuran .


The molecule <smiles>S([C@]12N(O[C@]3([C@H]1O)C(=O)C=CCC3)C(=O)[C@]4(OC=5C=CC=CC5[C@@H]4SC)N(C2=O)C)C</smiles> <smiles>S([C@]12N(O[C@]3([C@H]1O)C(=O)C=CCC3)C(=O)[C@]4(OC=5C=CC=CC5[C@@H]4SC)N(C2=O)C)C</smiles> is Botryosulfuranol A. 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]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#26-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCOC(=O)C1=CC=CC=C1C(=O)OCCC</smiles> is a phthalate ester that is the dipropyl ester of benzene-1,2-dicarboxylic acid. It is a phthalate ester and a diester.


The molecule <smiles>CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C</smiles> is a trimeric cyclodepsipeptide composed from alternating methylphenylalanyl and hydroxyvaleryl residues. It has a role as a mycotoxin, an antibiotic insecticide, an apoptosis inhibitor, a fungal metabolite, an ionophore, an antifungal agent, a P450 inhibitor and an antineoplastic agent.


The molecule <smiles>CC1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and (4-methylphenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, a member of pyridines, a member of toluenes and a substituted aniline.


The molecule <smiles>N[C@@H](CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O</smiles> is A 4-(phosphonomethyl)phenylalanine that has L-configuration. It is also related to or classified as 4-(phosphonomethyl)phenylalanine  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>O(C1OC=C(C2C1C(C(O)C2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO</smiles> <smiles>O(C1OC=C(C2C1C(C(O)C2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO</smiles> is 6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O</smiles> is dianion of lipid X arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as 2-N,3-O-bis[(3R)-3-hydroxyacyl]-alpha-D-glucosaminyl 1-phosphate(2-)  . It is also related to or classified as 2,3-diacyl-alpha-D-glucosaminyl 1-phosphate  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[C@]12([C@@]([C@H](OC1)C3=CC4=C(C=C3)OCO4)(CO[C@@H]2C5=CC6=C(C=C5)OCO6)[H])[H]</smiles> <smiles>[C@]12([C@@]([C@H](OC1)C3=CC4=C(C=C3)OCO4)(CO[C@@H]2C5=CC6=C(C=C5)OCO6)[H])[H]</smiles> is A lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 1,3-benzodioxole groups at positions 1 and 4 (the 1S,3aR,4S,6aR stereoisomer). Isolated from Cinnamomum camphora, it exhibits cytotoxic activity. It has the role of antineoplastic agent . It has the role of neuroprotective agent . It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as benzodioxoles , furofuran .


The molecule <smiles>[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O</smiles> <smiles>[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O</smiles> is 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) . It is also related to or classified as 1-(phosphoribosyl)imidazolecarboxamide .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C</smiles> is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of arjunolic acid with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative and a triterpenoid saponin. It derives from an arjunolic acid. It derives from a hydride of an oleanane.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C/CCCCCCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C/CCCCCCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (2E,11Z)-docosadi-2,11-enoyl-CoA(4-). Its functional parent is cetoleate . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>O=C1NCC(=O)N2C1CCC2</smiles> <smiles>O=C1NCC(=O)N2C1CCC2</smiles> is Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione. 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]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#26. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#27, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#27.


The molecule <smiles>CC(=CCC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)C</smiles> is an organophosphate oxoanion that is the trianion of neryl diphosphate, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a neryl diphosphate.


The molecule <smiles>CC[C@H](C)[C@H](CC1CC1C[C@H]([C@@H](CC)C(=O)[O-])O)OC</smiles> is the conjugate base of methoxymycolic acid type-1 (VI). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.


The molecule <smiles>CCC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-dehydroacyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of pent-2-enoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-dehydroacyl-CoA(4-)  .


The molecule <smiles>CC(C[NH3+])C</smiles> <smiles>CC(C[NH3+])C</smiles> is A primary aliphatic ammonium ion that is the conjugate acid of 2-methylpropanamine. It is a conjugate acid of 2-methylpropanamine . It is also related to or classified as primary aliphatic ammonium ion  .


The molecule <smiles>Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O</smiles> is 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate . It is a conjugate acid of 5-amino-1-(5-phosphonato-D-ribosyl)imidazolium-4-carboxylate(2-) . It is also related to or classified as aminoimidazole , 1-(phosphoribosyl)imidazole , imidazole-4-carboxylic acid .


The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> is (1S)-1-acetoxy-luvungin A. It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as organic heterohexacyclic compound .


The molecule <smiles>Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OS(O)(=O)=O)c2=O</smiles> <smiles>Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OS(O)(=O)=O)c2=O</smiles> is A quercetin sulfate with a sulfo group at position 3. It is a conjugate acid of quercetin 3-sulfate(2-) .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as quercetin sulfate .


The molecule <smiles>C1=C2OCOC2=CC(=C1)[C@]3(OC[C@]4([C@@]3(CO[C@@]4(C5=CC=C(C(=C5)O)O)[H])[H])[H])[H]</smiles> <smiles>C1=C2OCOC2=CC(=C1)[C@]3(OC[C@]4([C@@]3(CO[C@@]4(C5=CC=C(C(=C5)O)O)[H])[H])[H])[H]</smiles> is A catechol resulting from the hydrolysis of one of the two methylene acetal groups in (+)-sesamin. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. Its functional parent is (+)-sesamin . It is also related to or classified as lignan  . It is also related to or classified as catechols  . It is also related to or classified as benzodioxoles , furofuran .


The molecule <smiles>CCOC(=O)n1ccn(C)c1=S</smiles> <smiles>CCOC(=O)n1ccn(C)c1=S</smiles> is A member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has the role of prodrug . It has the role of antithyroid drug . It is also related to or classified as 1,3-dihydroimidazole-2-thiones  . It is also related to or classified as carbamate ester .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#26. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC</smiles> is a phosphatidylcholine 26:0 in which the two acyl substituents at positions 1 and 2 are palmitoyl and decanoyl respectively. It is a phosphatidylcholine 26:0 and a decanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine.


The molecule <smiles>C=C1C=CC=C1</smiles> is an organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes.


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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O)O</smiles> is an amino heptasaccharide in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino heptasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>S(OC(CC(O)=O)C)(O)(=O)=O</smiles> <smiles>S(OC(CC(O)=O)C)(O)(=O)=O</smiles> is 3-Sulfooxybutanoic acid. It is also related to or classified as alkyl sulfate , fatty acid derivative .


The molecule <smiles>C1C=C[C@H]([C@]2(C1=NC=3[C@@H](C=CCC3N2)C(=O)O)[H])C(=O)O</smiles> <smiles>C1C=C[C@H]([C@]2(C1=NC=3[C@@H](C=CCC3N2)C(=O)O)[H])C(=O)O</smiles> is A member of the class of phenazines that is 1,4,5,5a,6,9-hexahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,5aS,6R-diastereomer). It has the role of bacterial metabolite . It is a conjugate acid of (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate . It is also related to or classified as amino dicarboxylic acid , phenazines .


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)C(=O)COC</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)C(=O)COC</smiles> is 1-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-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>C(CCC)C/C=C\C[C@H]1[C@@H](C/C=C\C/C=C\CCCC(O)=O)O1</smiles> <smiles>C(CCC)C/C=C\C[C@H]1[C@@H](C/C=C\C/C=C\CCCC(O)=O)O1</smiles> is an 11,12-EET in which the epoxy moiety has 11R,12S-configuration. It has the role of rat metabolite . It is a conjugate acid of (11R,12S)-EET(1-) . It is also related to or classified as 11,12-EET  .


The molecule <smiles>[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12</smiles> <smiles>[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12</smiles> is the 5-formimidoyl derivative of tetrahydrofolic acid. It has the role of mouse metabolite . It is a conjugate acid of 5-formimidoyltetrahydrofolate(2-) . It is also related to or classified as formimidoyltetrahydrofolic acid .


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


The molecule <smiles>[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C(O)=O)C1CCCCC1</smiles> <smiles>[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C(O)=O)C1CCCCC1</smiles> is A phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of prodrug . Its functional parent is fosinoprilat . It is a conjugate acid of fosinopril(1-) . It is also related to or classified as phosphinic ester , L-proline derivative .


The molecule <smiles>C([C@](CP(=O)(O)O)(C(O)=O)O)C(O)=O</smiles> <smiles>C([C@](CP(=O)(O)O)(C(O)=O)O)C(O)=O</smiles> is A dicarboxylic acid that is succinic acid in which the methylene hydrogens at position 2 have been replaced by phosphonomethyl and hydroxy groups (the R-enantiomer). Its functional parent is succinic acid . It is a conjugate acid of (R)-2-(phosphonomethyl)malate(3-) .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as hydroxy carboxylic acid , phosphonic acids , dicarboxylic acid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3R,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(COC)SC=2C(NC(=O)C3=C(SC(C(NC(=O)C4=CSC(=N4)C=5C=CC(C=6SC=C(N6)C=7OCC(C(N8C(CCC8)C(N)=O)=O)N7)=NC5C=9N=C(SC9)C=%10N=C(C(NC(CNC(C1N2)=O)=O)C(C%11=CC=CC=C%11)O)SC%10)CC(NC)=O)=N3)C)C(C)C</smiles> <smiles>C=1(COC)SC=2C(NC(=O)C3=C(SC(C(NC(=O)C4=CSC(=N4)C=5C=CC(C=6SC=C(N6)C=7OCC(C(N8C(CCC8)C(N)=O)=O)N7)=NC5C=9N=C(SC9)C=%10N=C(C(NC(CNC(C1N2)=O)=O)C(C%11=CC=CC=C%11)O)SC%10)CC(NC)=O)=N3)C)C(C)C</smiles> is GE2270A. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1NC(C2C31C(C=C(C2C)C)C=C(CCCC(O)C(OC)CC3=O)C)CC(C)C</smiles> <smiles>O=C1NC(C2C31C(C=C(C2C)C)C=C(CCCC(O)C(OC)CC3=O)C)CC(C)C</smiles> is (9E)-5-Hydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#24-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=C(NC=[NH+]1)C[C@H](C(=O)[O-])[NH3+]</smiles> is the D-enantiomer of histidinium(1+). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidinium(2+). It is a conjugate acid of a D-histidine. It is an enantiomer of a L-histidinium(1+).


The molecule <smiles>CCCCCCOC(=O)/N=C(\\C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)/N.CS(=O)(=O)O</smiles> is a methanesulfonate salt obtained by reaction of dabigatran etexilate with one equivalent of dabigatran etexilate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an EC 3.4.21.5 (thrombin) inhibitor, an anticoagulant and a prodrug. It contains a dabigatran etexilate(1+).


The molecule <smiles>C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O</smiles> is a 17-oxo steroid that is androst-4-ene-3,17-dione in which the hydrogen at position 4 is replaced by a hydroxy group. Formestane was the first selective, type I steroidal aromatase inhibitor, suppressing oestrogen production from anabolic steroids or prohormones. It was formerly used in the treatment of oestrogen-receptor positive breast cancer in post-meopausal women. As it has poor oral bioavailability, it had to be administered by (fortnightly) intramuscular injection. It fell out of use with the subsequent development of cheaper, orally active aromatase inhibitors. Formestane is listed by the World Anti-Doping Agency as a substance prohibited from use by athletes. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and an antineoplastic agent. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid, a hydroxy steroid and an enol. It derives from a hydride of an androstane.


The molecule <smiles>CNC(CC1=CC=C(O)C(O)=C1)C(O)=O</smiles> <smiles>CNC(CC1=CC=C(O)C(O)=C1)C(O)=O</smiles> is A tyrosine derivative that is dopa in which one of the hydrogens of the amino group is replaced by a methyl group. Its functional parent is dopa . It is also related to or classified as hydroxyphenylalanine , tyrosine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@](CP(=O)(O)[O-])(C([O-])=O)O)C([O-])=O</smiles> <smiles>C([C@](CP(=O)(O)[O-])(C([O-])=O)O)C([O-])=O</smiles> is A dicarboxylic acid anion obtained by deprotonation of the two carboxy and one of the phosphonate OH groups of (R)-2-(phosphonomethyl)malic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as dicarboxylic acid anion , organophosphonate oxoanion .


The molecule <smiles>CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid (HP-DO3A). It is a conjugate base of a H3HP-DO3A.


The molecule <smiles>O=C1c2ccccc2Cc2ccccc12</smiles> <smiles>O=C1c2ccccc2Cc2ccccc12</smiles> is A member of the class of anthracenes that is  9,10-dihydroanthracene carrying an oxo group at C-9. It has the role of radical scavenger . It is also related to or classified as anthracenone .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#24. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1CCC(=O)C(C(=O)OC[C@]23[C@@H]([C@@H]([C@@H]4[C@H]([C@]25[C@@]([C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)C(C(C6=C(C=NC=C6)C(=O)OC[C@@]4(O5)C)C)(C)O)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC</smiles> is a sesquiterpene alkaloid with anti-HIV activity isolated from Tripterygium hypoglaucum. It has a role as an anti-HIV agent and a plant metabolite. It is a terpene lactone, an acetate ester, a macrocyclic lactone, a member of pyridines, a sesquiterpene alkaloid and a methyl ester.


The molecule <smiles>COC1=CC=CC=C1O</smiles> is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It derives from a catechol.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O</smiles> is an N-acylsphingosine that is sphingosine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has a role as a fluorescent probe.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCC/C=C\CCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCC/C=C\CCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (9Z)-icos-9-enoyl-CoA(4-). Its functional parent is gadoleate . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-)  .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> is trianion of GTP arising from deprotonation of three of the four phosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of GTP(4-) . It is also related to or classified as guanosine 5'-phosphate , organophosphate oxoanion .


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)CC3=CC=C(C=C3)C4=CC=CC=N4</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)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-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>Cc1cc(O)c2C(=O)c3c(O)cc([O-])cc3C(=O)c2c1</smiles> <smiles>Cc1cc(O)c2C(=O)c3c(O)cc([O-])cc3C(=O)c2c1</smiles> is A phenolate anion that is the conjugate base of emodin, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of laxative . It has the role of plant metabolite . It is also related to or classified as phenolate anion .


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


The molecule <smiles>NNc1ccccc1</smiles> <smiles>NNc1ccccc1</smiles> is A phenylhydrazine that is the monophenyl derivative of hydrazine. It has the role of xenobiotic . It is also related to or classified as phenylhydrazines .


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)CCC(F)(F)F</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)CCC(F)(F)F</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#24. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC</smiles> is a phosphatidylcholine 38:6 in which the acyl groups at C-1 and C-2 are specified as palmitoyl and (4E,7E,10E,13E,16E,19E)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>C1=CC(=C(C(=C1)O)N)C(=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of 3-hydroxy-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is an enantiomer of a 3-hydroxy-D-kynurenine zwitterion. It is a tautomer of a 3-hydroxy-L-kynurenine.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCC[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,15Z)-3-hydroxytetracosenoyl-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,15Z)-3-hydroxytetracosenoyl-CoA.


The molecule <smiles>O1C2C3[C@@]([C@H](C(OC(=O)C)C3=O)C(C)C)(CC[C@]4(C2=C([C@@H](O)CC4)C1)C)C</smiles> <smiles>O1C2C3[C@@]([C@H](C(OC(=O)C)C3=O)C(C)C)(CC[C@]4(C2=C([C@@H](O)CC4)C1)C)C</smiles> is [(5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> <smiles>OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a diphospho group at position 5. It has the role of human metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 5-diphospho-1D-myo-inositol pentakisphosphate(13-) . It is also related to or classified as myo-inositol pentakisphosphate .


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


The molecule <smiles>[NH3+]C(CC([O-])=O)c1ccc(O)cc1</smiles> <smiles>[NH3+]C(CC([O-])=O)c1ccc(O)cc1</smiles> is zwitterionic form of 3-amino-3-(4-hydroxyphenyl)propanoic acid arising from migration of a proton fron the carboxy to the amino group; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C=1(C=CC=CC1)NN.Cl</smiles> <smiles>C=1(C=CC=CC1)NN.Cl</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of phenylhydrazine and hydrogen chloride. It is also related to or classified as hydrochloride .


The molecule <smiles>[H][C@]12CCC[C@@]3([H])c4ccccc4CN(CC1)[C@]23[H]</smiles> <smiles>[H][C@]12CCC[C@@]3([H])c4ccccc4CN(CC1)[C@]23[H]</smiles> is galanthan. It is also related to or classified as indolizidine alkaloid , indolizine alkaloid fundamental parent .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#22-CoA. It is also related to or classified as organic molecular entity .


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


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-).


The molecule <smiles>C/C=C/C=C/C=C/C=O</smiles> is a polyunsaturated fatty aldehyde that is octanal which has 3 double bonds at positions 2, 4 and 6. The configuration of the double bonds is unknown. It is a medium-chain fatty aldehyde, a polyunsaturated fatty aldehyde and an enal.


The molecule <smiles>[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA. Its functional parent is (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid . It is a conjugate acid of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-) . It is also related to or classified as 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA  .


The molecule <smiles>C=1C=C2C(SC3=C(N=CC=C3)N2CC(N(C)C)C)=CC1.Cl</smiles> <smiles>C=1C=C2C(SC3=C(N=CC=C3)N2CC(N(C)C)C)=CC1.Cl</smiles> is Isothipendyl hydrochloride. It is also related to or classified as aromatic amine , tertiary amino compound .


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)C(=O)CN(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)C(=O)CN(C)C</smiles> is 1-[(4R,7S,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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S(CC(N)C(O)=O)CCC</smiles> <smiles>S(CC(N)C(O)=O)CCC</smiles> is S-propylcysteine. It is also related to or classified as organic sulfide  . It is also related to or classified as cysteine derivative .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A thromboxane obtained by formal oxidation of the hemiacetal hydroxy function of thromboxane B2. It has the role of human metabolite . Its functional parent is thromboxane B2 . It is a conjugate acid of 11-dehydro-thromboxane B2(1-) . It is also related to or classified as thromboxane  .


The molecule <smiles>O1[C@]23[C@@]4(N(C[C@]5([C@]([C@]4([C@]6([C@]7([C@]2(OC1)C[C@H](OC)[C@@](C6)([C@@H]7OC)[H])[H])[H])[C@@H](OC)CC5)([C@@H]3O)[H])COC)CC)[H]</smiles> <smiles>O1[C@]23[C@@]4(N(C[C@]5([C@]([C@]4([C@]6([C@]7([C@]2(OC1)C[C@H](OC)[C@@](C6)([C@@H]7OC)[H])[H])[H])[C@@H](OC)CC5)([C@@H]3O)[H])COC)CC)[H]</smiles> is (1S,2R,3R,4S,5R,6S,8R,12S,13R,16S,19S,20R,21S)-14-Ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=C(C(=C5)CC=C(C)C)CC=C(C)C)[H])C)(CC[C@@]6(O[C@@](C(=O)C=C26)(C(O)(C)C)[H])[H])C</smiles> <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=C(C(=C5)CC=C(C)C)CC=C(C)C)[H])C)(CC[C@@]6(O[C@@](C(=O)C=C26)(C(O)(C)C)[H])[H])C</smiles> is 21,22-Diprenylpaxilline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#22. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-nonaprenyl-4,5-dihydroxybenzoic acid.


The molecule <smiles>C1=COC=C1C(=O)O</smiles> is a furoic acid carrying the carboxy group at position 3. It has a role as a human metabolite. It is a conjugate acid of a 3-furoate.


The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a flavonol oxoanion that is the conjugate base of myricetin, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It is a conjugate base of a myricetin.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyloxyisoflavone that is  daidzein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic). It has the role of plant metabolite . Its functional parent is daidzein . It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside  . It is also related to or classified as hydroxyisoflavone , monosaccharide derivative .


The molecule <smiles>CC(CC(N)C(O)=O)C(O)=O</smiles> <smiles>CC(CC(N)C(O)=O)C(O)=O</smiles> is A glutamic acid derivative that is glutamic acid substituted by a methyl group at position 4. It is also related to or classified as glutamic acid derivative , amino dicarboxylic acid .


The molecule <smiles>[I-].CCN(CC)c1ccc(cc1)\C=C\c1cc[n+](C)cc1</smiles> <smiles>[I-].CCN(CC)c1ccc(cc1)\C=C\c1cc[n+](C)cc1</smiles> is an organic iodide salt consisting of pyridinium iodide having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position. It has the role of fluorochrome . It is also related to or classified as pyridinium salt , organic iodide salt .


The molecule <smiles>CC(C)(CO)[C@@H](O)C(O)=O</smiles> <smiles>CC(C)(CO)[C@@H](O)C(O)=O</smiles> is (R)-pantoic acid. It is a conjugate acid of (R)-pantoate . It is also related to or classified as pantoic acid  .


The molecule <smiles>C1[C@@H]([C@@H]([C@H](OC1=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])O</smiles> <smiles>C1[C@@H]([C@@H]([C@H](OC1=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])O</smiles> is A thromboxane anion that is the conjugate base of 11-dehydro-thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as thromboxane anion .


The molecule <smiles>[H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12</smiles> <smiles>[H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12</smiles> is A formyltetrahydrofolic acid in which the formyl group is located at position 5. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 5-formyltetrahydrofolate(2-) . It is also related to or classified as formyltetrahydrofolic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth. It has the role of fungal metabolite . It is a conjugate acid of nonadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>NC(=N)NCCCC(=O)C([O-])=O</smiles> <smiles>NC(=N)NCCCC(=O)C([O-])=O</smiles> is 5-guanidino-2-oxopentanoate. Its functional parent is valerate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>N#Cc1ccccn1</smiles> <smiles>N#Cc1ccccn1</smiles> is A cyanopyridine carrying the cyano group at position 2. It is also related to or classified as cyanopyridine .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#22. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCOC(=O)C#C</smiles> is the ethyl ester of prop-2-ynoic acid. It is a ynoate ester, a terminal acetylenic compound and an ethyl ester.


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


The molecule <smiles>CC1=CC[C@@]2(CC[C@H]([C@H]2CC1)/C(=C\\CC=C(C)C)/C)C</smiles> is a bicyclic diterpene that is 1,2,3,3a,4,5,8,8a-octahydroazulene carrying two methyl substituents at positions 6 and 8a as well as a 6-methylhepta-2,5-dien-2-yl at position 3. The relative stereochemistry has been assigned tentatively. It has a role as a plant metabolite. It is a diterpene, a carbobicyclic compound and a polycyclic olefin.


The molecule <smiles>CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(C)=O</smiles> <smiles>CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(C)=O</smiles> is Difluprednate.  It is also related to or classified as butyrate ester  . It is also related to or classified as corticosteroid hormone .


The molecule <smiles>C1[NH+]2[C@](CCC1)([H])C(CC2)=O</smiles> <smiles>C1[NH+]2[C@](CCC1)([H])C(CC2)=O</smiles> is (8aS)-octahydroindolizin-1-one(1+). It is a conjugate acid of 1-Indolizidinone . It is also related to or classified as indolizidine alkaloid .


The molecule <smiles>NC(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> <smiles>NC(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> is A member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid. It has the role of diuretic . It has the role of sodium channel blocker .   It is also related to or classified as organochlorine compound  . It is also related to or classified as guanidines , aromatic amine , pyrazines .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#20-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](C(=O)[O-])OS(=O)(=O)[O-]</smiles> is dianion of (R)-2-O-sulfolactic acid arising from deprotonation of carboxylic acid and sulfate functions. It is a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a (R)-2-O-sulfolactic acid.


The molecule <smiles>CCC(C)CC(C)C</smiles> is an alkane that is hexane carrying a methyl group at positions 2 and 4. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane.


The molecule <smiles>C1CCC(C1)(C(C2=CC=CC=C2)C(=O)O)O</smiles> is (1-hydroxycyclopentyl)acetic acid in which one of the hydrogens alpha to the carboxylic acid group is substituted by a phenyl group. It is a tertiary alcohol and a monocarboxylic acid.


The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]</smiles> is (1S)-1,7-diacetoxy-luvungin A. It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as organic heterohexacyclic compound .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O</smiles> is an octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the all-cis-isomer). It has been isolated from Lithospermum officinale and fish oils. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of Daphnia galeata metabolite . It is a conjugate acid of (6Z,9Z,12Z,15Z)-octadecatetraenoate .   It is also related to or classified as long-chain fatty acid  . It is also related to or classified as omega-3 fatty acid , octadecatetraenoic acid .


The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta and 14alpha positions. Its functional parent is ecdysone . It is also related to or classified as 3beta-hydroxy steroid  .   It is also related to or classified as enone  . It is also related to or classified as 14alpha-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>[C@H]1(C[C@H](O)CN1)C(O)=O</smiles> <smiles>[C@H]1(C[C@H](O)CN1)C(O)=O</smiles> is l-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration). It has the role of metabolite . It is also related to or classified as 4-hydroxyproline  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1</smiles> <smiles>OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1</smiles> is A hydroxyflavan  that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group.  It is also related to or classified as secondary alcohol  . It is also related to or classified as polyphenol , hydroxyflavan .


The molecule <smiles>C=1(C(=NC(=C(N1)Cl)N(C(C)C)CC)N)C(NC(N)=N)=O</smiles> <smiles>C=1(C(=NC(=C(N1)Cl)N(C(C)C)CC)N)C(NC(N)=N)=O</smiles> is A member of the class of pyrazines that is amiloride in which the amino substitutent of the pyrazine ring that is adjacent to the chloro substituent has been substituted by an ethyl group and by an isopropyl group. It has the role of anti-arrhythmia drug . It has the role of sodium channel blocker . It has the role of neuroprotective agent . Its functional parent is amiloride .  It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as guanidines , aromatic amine , pyrazines , tertiary amino compound .


The molecule <smiles>CN[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O</smiles> <smiles>CN[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O</smiles> is the L-enantiomer of N-methyldopa. Its functional parent is L-dopa . It is also related to or classified as N-methyldopa  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#20. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 5-hydroxy position. It is an anthocyanin cation, a rutinoside, a beta-D-glucoside and a disaccharide derivative. It is a conjugate acid of a pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dienoyl-CoA; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA.


The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O</smiles> is a tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. It has a role as an antineoplastic agent, a photosensitizing agent and an antimalarial. It is a tetracyclic diterpenoid and a secondary alpha-hydroxy ketone. It derives from a hydride of a taxane.


The molecule <smiles>COc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2c1</smiles> <smiles>COc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2c1</smiles> is an N-acyl amino acid that is N-(2,6-dichlorobenzoyl)alanine in which one of the hydrogens at the beta position has been replaced by a  N 6-(2,6-dimethoxyphenyl)-2-naphthyl group. It is also related to or classified as dichlorobenzene  . It is also related to or classified as naphthalenes , N-acyl-amino acid , non-proteinogenic amino acid derivative .


The molecule <smiles>COC=1C=CC(\C(\[H])=C(/[H])\C(C(CC2CCC2)C(/C(=C(\[H])/C=3C=CC(=C(C3)OC)OC)/[H])=O)=O)=CC1OC</smiles> <smiles>COC=1C=CC(\C(\[H])=C(/[H])\C(C(CC2CCC2)C(/C(=C(\[H])/C=3C=CC(=C(C3)OC)OC)/[H])=O)=O)=CC1OC</smiles> is 3-hydroxy imidacloprid. It has the role of neonicotinoid insectide . It has the role of nicotinic acetylcholine receptor agonist . It is also related to or classified as imidacloprid  .


The molecule <smiles>NC1=C(O)C=CC=C1C(=O)CC(=O)C(O)=O</smiles> <smiles>NC1=C(O)C=CC=C1C(=O)CC(=O)C(O)=O</smiles> is A dioxo monocarboxylic acid that is benzene in which the hydrogens at position 1, 2 and 3 are replaced by 3-carboxy-3-oxopropanoyl, amino and hydroxy groups, respectively. It is a by-product of tryptophan metabolism. It has the role of rat metabolite . It is a conjugate acid of 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoate . It is also related to or classified as phenols  . It is also related to or classified as dioxo monocarboxylic acid , substituted aniline .


The molecule <smiles>NC(CC([O-])=O)c1ccc(O)cc1</smiles> <smiles>NC(CC([O-])=O)c1ccc(O)cc1</smiles> is A beta-amino-acid anion that is the conjugate base of 3-amino-3-(4-hydroxyphenyl)propanoic acid, arising from deprotonation of the carboxy group. Its functional parent is propionate . It is also related to or classified as beta-amino-acid anion .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\[C@H](C)O)O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\[C@H](C)O)O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21S-positions. It has the role of human xenobiotic metabolite . It is a conjugate acid of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as dihydroxydocosahexaenoic acid .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is (3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]</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 stearoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate.


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O</smiles> is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a pyrazolone and a member of formamides.


The molecule <smiles>OC(=O)CC(N)CC(C)C</smiles> <smiles>OC(=O)CC(N)CC(C)C</smiles> is 3-Amino-5-methylhexanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#20. It is also related to or classified as organic molecular entity .


The molecule <smiles>C/C/1=C\\CC/C(=C\\C=C(/CC/C(=C/CC1)/C)\\C(C)C)/C</smiles> is a diterpene that is cyclotetradeca-1,3,7,11-tetraene which is substituted by methyl groups at positions 1, 7, and 11, and by an isopropyl group at position 4 (the 1Z,3E,7E,11E isomer). It is a constituent of the essential oils from Pinus koraiensis and Pinus sibirica. It has a role as a plant metabolite. It is a monocyclic hydrocarbon, a diterpene and a macrocycle.


The molecule <smiles>C/C=C\\[C@@H]1[C@H](C1(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F</smiles> is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-2,2-dimethyl-3-[(1Z)-prop-1-en-1-yl]cyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has a role as a pyrethroid ester insecticide and an agrochemical. It is a carboxylic ester, a member of cyclopropanes, an organofluorine insecticide, an ether and a tetrafluorobenzene.


The molecule <smiles>C[C@]12CC[C@H](/C(=C/C[C@@H]3[C@@H]([C@H]1O)OC(=O)C3=C)/C2)OO</smiles> is an organic heterotricyclic compound that is a hydroperoxysesquiterpene lactone with a modified germacrane skeleton, isolated from the aerial parts of Tanacetum vulgare. It has a role as a metabolite. It is a hydroperoxide, a sesquiterpene lactone, a gamma-lactone, an organic heterotricyclic compound and a secondary alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane comprising of 26 carbon atoms. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\[C@@H](C)O)O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\[C@@H](C)O)O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21R-positions. It has the role of human xenobiotic metabolite . It is a conjugate acid of (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as dihydroxydocosahexaenoic acid .


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>C[C@@H]1O[C@@H](OCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#1-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>Cl[Cu]Cl</smiles> is an inorganic chloride of copper in which the metal is in the +2 oxidation state. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is an inorganic chloride and a copper molecular entity. It contains a copper(2+).


The molecule <smiles>CC1=CC(=C(N=C1)C2=N[C@@](C(=O)N2)(C)C(C)C)C(=O)[O-].[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazapic with 1 mol eq. of ammonia. It contains a (S)-imazapic(1-). It is an enantiomer of a (R)-imazapic-ammonium.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)OP(=S)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphorothioate having 7-deazaadenine as the nucleobase (the Rp-stereoisomer). It is a nucleoside 3',5'-cyclic phosphorothioate and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.


The molecule <smiles>OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> <smiles>OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is A tetracarboxylic acid anion formed by deprotonation of three of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate acid of EDTA(4-) . It is also related to or classified as tetracarboxylic acid anion .


The molecule <smiles>COC=1C=CC(=CC1OC)\C(\[H])=C/2\C(N(CCCC(=O)O)C(=S)S2)=O</smiles> <smiles>COC=1C=CC(=CC1OC)\C(\[H])=C/2\C(N(CCCC(=O)O)C(=S)S2)=O</smiles> is iCRT5. It has the role of Wnt signalling inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@H]1([C@@](OC(C([O-])=O)(O)C[C@@H]1O)([C@@H]([C@@H](COP([O-])([O-])=O)O)O)[H])NC(C)=O</smiles> <smiles>[C@@H]1([C@@](OC(C([O-])=O)(O)C[C@@H]1O)([C@@H]([C@@H](COP([O-])([O-])=O)O)O)[H])NC(C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as N-acylneuraminate 9-phosphate(3-)  .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@@H]8O[C@@H]([C@@H]([C@@H]([C@H]8O)O[C@]9(O[C@]([C@@H]([C@H](C9)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(=O)C)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H](C(O[C@@H]%11CO)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@@H]8O[C@@H]([C@@H]([C@@H]([C@H]8O)O[C@]9(O[C@]([C@@H]([C@H](C9)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(=O)C)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H](C(O[C@@H]%11CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two identical branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked in a (2->3), (1->3) and (1->2) sequence. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


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


The molecule <smiles>O=C1NC(=O)[C@H]([C@@H]1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)/C=C/C=C/C=C/C)C2=CC=CC=C2)C(C)C)C</smiles> <smiles>O=C1NC(=O)[C@H]([C@@H]1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)/C=C/C=C/C=C/C)C2=CC=CC=C2)C(C)C)C</smiles> is Andrimid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\[C@@H](C)O)O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\[C@@H](C)O)O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C\CC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C\CC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5Z)-octadienoic acid. It is a conjugate acid of (2E,5Z)-octadienoyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>CN[C@H](CC1=CC=C(O)C(O)=C1)C(O)=O</smiles> <smiles>CN[C@H](CC1=CC=C(O)C(O)=C1)C(O)=O</smiles> is the D-enantiomer of N-methyldopa. Its functional parent is D-dopa . It is also related to or classified as N-methyldopa  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#1. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanidin glycoside. It derives from a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-beta-D-glucoside betaine.


The molecule <smiles>COC1=C(C=C(C=C1)Br)S(=O)(=O)NC(=O)/C=C/C2=CC=CC=C2CC3=CC4=CC=CC=C4C=C3</smiles> is an N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of o-naphthalen-2-ylcinnamic acid with the sulfonamide group of 5-bromo-2-methoxybenzenesulfonamide. It is a selective antagonist for the prostanoid receptor EP3, a prostaglandin receptor for prostaglandin E2 (PGE2). It has a role as a prostaglandin receptor antagonist. It is a N-sulfonylcarboxamide, a member of bromobenzenes and an aromatic ether.


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N)O</smiles> is a dTDP-sugar having beta-L-daunosamine as the sugar component. It has a role as a bacterial metabolite. It derives from a daunosamine. It is a conjugate acid of a dTDP-beta-L-daunosamine(1-).


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an alpha-D-Galp-(1->2)-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucose . Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-D-Galp-(1->2)-D-Glcp  .


The molecule <smiles>N[C@H](C(=O)O)CC=1C2=C(NC1)C=CC(=C2)O</smiles> <smiles>N[C@H](C(=O)O)CC=1C2=C(NC1)C=CC(=C2)O</smiles> is the L-enantiomer of 5-hydroxytryptophan. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as 5-hydroxytryptophan  . It is also related to or classified as hydroxy-L-tryptophan , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\[C@H](C)O)O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\[C@H](C)O)O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21S-positions. It has the role of human xenobiotic metabolite . It is a conjugate acid of (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as dihydroxydocosahexaenoic acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4S,7R,8R)-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]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#18-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](CCCC(C)C)CCCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (4R)-4,8-dimethylnonyl hydrogen sulfate. It has been isolated from Daphnia pulex and has been found to induce morphological changes in the phytoplankton, Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (4R)-4,8-dimethylnonyl hydrogen sulfate.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)C</smiles> is a methoxybenzoic acid and a monohydroxybenzoic acid. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hexaprenyl-4-hydroxy-5-methoxybenzoate.


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


The molecule <smiles>CCCC(C)C(O)=O</smiles> <smiles>CCCC(C)C(O)=O</smiles> is A methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 2. It has the role of flavouring agent . It has the role of fragrance . It has the role of plant metabolite . It is a conjugate acid of 2-methylvalerate . It is also related to or classified as short-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid , monocarboxylic acid .


The molecule <smiles>C(=O)([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[H]</smiles> <smiles>C(=O)([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[H]</smiles> is major microspecies at pH 7.3. It is a conjugate acid of aldehydo-D-mannose 6-phosphate . It is also related to or classified as D-hexose 6-phosphate(2-) .


The molecule <smiles>NC[C@H](O)CC[C@H](N)C(O)=O</smiles> <smiles>NC[C@H](O)CC[C@H](N)C(O)=O</smiles> is A 5-hydroxylysine consisting of L-lysine having an (R)-hydroxy group at the 5-position. It has the role of human metabolite .  It is also related to or classified as 5-hydroxylysine  . It is also related to or classified as hydroxy-L-lysine .


The molecule <smiles>OC(=O)CCCNCCCNC(=O)C</smiles> <smiles>OC(=O)CCCNCCCNC(=O)C</smiles> is N-Acetylisoputreanine. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\[C@H](C)O)O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\[C@H](C)O)O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate .


The molecule <smiles>CCC(C)CCCCCCCCCCCCCCC=C</smiles> is a branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-17.


The molecule <smiles>CC=1C=CC2=C(C1)NC(C)=C2C(CN3CCN(CC3)C(C4=CC=CO4)=O)=O</smiles> <smiles>CC=1C=CC2=C(C1)NC(C)=C2C(CN3CCN(CC3)C(C4=CC=CO4)=O)=O</smiles> is AMB639752. It has the role of EC 2.7.1.* (phosphotransferases with an alcohol group as acceptor) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#18. It is also related to or classified as organic molecular entity .