The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(CCCN=C(N)N)C(O)=O)C)[H])[H])C</smiles> <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(CCCN=C(N)N)C(O)=O)C)[H])[H])C</smiles> is Arginine conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>O1[C@@]23[C@]([C@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H](C/C=C/C(O)(C)C)C)[H])(CC4)C)C)(C=C2)[H])C1)(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C3(C)C)[H]</smiles> <smiles>O1[C@@]23[C@]([C@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H](C/C=C/C(O)(C)C)C)[H])(CC4)C)C)(C=C2)[H])C1)(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C3(C)C)[H]</smiles> is Momordicoside I.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>OCC(=O)[C@@H](O)CC(=O)C(O)=O</smiles> <smiles>OCC(=O)[C@@H](O)CC(=O)C(O)=O</smiles> is 3-deoxy-D-glycero-hexo-2,5-diulosonic acid. Its functional parent is hexanoic acid . It is a conjugate acid of 3-deoxy-D-glycero-hexo-2,5-diulosonate . It is also related to or classified as dioxo monocarboxylic acid .


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)CCC(F)(F)F</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)CCC(F)(F)F</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=O)CCC</smiles> <smiles>[H]C(=O)CCC</smiles> is A member of the class of  butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has the role of biomarker . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as butanals .


The molecule <smiles>C1=CN(C=C(C1=O)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-mimosine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-mimosine.


The molecule <smiles>CC(C)CCCCCCCCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of (9-methyldecyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (9-methyldecyl)sulfamic acid.


The molecule <smiles>C[C@@]1(C(=O)[C@H](CO1)O)O</smiles> is a tetrahydrofuranone that is tetrahydrofuran-3-one substituted at positions 2 and 4 by hydroxy groups and at position 2 by a methyl group. It is a tetrahydrofuranone, a diol and a secondary alpha-hydroxy ketone.


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-39679. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3</smiles> is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-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>CCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxybehenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is behenate . It is also related to or classified as 2-hydroxy fatty acid anion 22:0  . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>CC(CC(=O)C(=O)[O-])O</smiles> is a 2-oxo monocarboxylic acid corresponding to the conjugate base of 4-hydroxy-2-oxopentanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 4-hydroxy-2-oxopentanoic acid.


The molecule <smiles>C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)N4CCCC4</smiles> is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a methyl[(3R,4R)-4-methyl-1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]nitrilo group. It is a potent JAK3-selective chemical probe. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a pyrrolopyrimidine, a tertiary amino compound, a N-acylpiperidine and a N-acylpyrrolidine.


The molecule <smiles>OC[C@H](COP(O)(=O)OC[C@@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>OC[C@H](COP(O)(=O)OC[C@@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A lysobisphosphatidic acid with (R,R)-configuration in which both acyl groups are specified as oleoyl and are located at the 2 and 2'-positions. Its functional parent is oleic acid . It is a conjugate acid of (R,R)-bis(2-oleoylglycero)-3-phosphate(1-) . It is also related to or classified as lysobisphosphatidic acid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is (13Z)-docosene in which one of the terminal methyl hydrogens at position 1 is replaced by a hydroxy group It is a long-chain primary fatty alcohol and a fatty alcohol 22:1.


The molecule <smiles>C(C#N)NCC(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of N-(cyanomethyl)glycine, obtained by deprotonation of the carboxy group. It is a conjugate base of a N-(cyanomethyl)glycine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 5-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 5-PAHSA.


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)C</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)C</smiles> is N-[(4S,7S,8R)-5-acetyl-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>S([C@]12NC(=O)[C@](C)(NC1=O)C3=C(C2)C4=C(C=CC=C4)N3)C</smiles> <smiles>S([C@]12NC(=O)[C@](C)(NC1=O)C3=C(C2)C4=C(C=CC=C4)N3)C</smiles> is Lasiodipline F. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C1CCN(C(C1)C2=CN=CC=C2)C(=S)NC(=O)C3=CC=C(C=C3)F</smiles> <smiles>C1CCN(C(C1)C2=CN=CC=C2)C(=S)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[[2-(3-pyridinyl)-1-piperidinyl]-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C=CC(=C3O)OC</smiles> <smiles>C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C=CC(=C3O)OC</smiles> is 4',8-dihydroxy-7-methoxyflavone. It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>O[C@@](CCCCC)(/C(=C/C(=C(\C/C(=C(\C/C(=C(\CCCC(O)=O)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])[2H]</smiles> <smiles>O[C@@](CCCCC)(/C(=C/C(=C(\C/C(=C(\C/C(=C(\CCCC(O)=O)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])[2H]</smiles> is 15S-HETE-d8. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid , deuterated fatty acid .


The molecule <smiles>CCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> <smiles>CCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> is N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid.


The molecule <smiles>C[C@H]1CC=C[C@@]23[C@@]1([C@H]([C@@H]([C@H](O2)OC)C)C(=O)CC3)C</smiles> is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has a role as a coral metabolite. It is a cyclic ether, an organic heterotricyclic compound, a cyclic ketone and a sesquiterpenoid.


The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(=O)[O-]</smiles> is a methyl-branched fatty acid anion that is the conjugate base of 12-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a fatty acid anion 19:0. It is a conjugate base of a 12-methyloctadecanoic acid.


The molecule <smiles>[H]C(C)=C(N)C(O)=O</smiles> <smiles>[H]C(C)=C(N)C(O)=O</smiles> is 2-aminobut-2-enoic acid. Its functional parent is 2-butenoic acid . It is a conjugate acid of 2-aminobut-2-enoate . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]11CC[C@H](C)C1=C[C@@]1(C)CC[C@](C)(CCC=C(C)C)[C@@]21[H]</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@@]11CC[C@H](C)C1=C[C@@]1(C)CC[C@](C)(CCC=C(C)C)[C@@]21[H]</smiles> is A sesterterpene synthesised by a terpene synthase from Fusarium graminearum. It has the role of fungal metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbotetracyclic compound , polycyclic olefin .


The molecule <smiles>[C@]12([C@@]([C@@H](CC1)C)([C@]3([C@@](CC[C@]2(C)O)(C3(C)C)[H])[H])[H])[H]</smiles> <smiles>[C@]12([C@@]([C@@H](CC1)C)([C@]3([C@@](CC[C@]2(C)O)(C3(C)C)[H])[H])[H])[H]</smiles> is A carbotricyclic compound that is (1aS,4aR,7aR,7bR)-decahydro-1H-cyclopropa[e]azulene carrying four methyl substituents at positions 1, 1, 4 and 7 as well as a hydroxy substituent at position 4. It is a sesquiterpenoid isolated from several plant species and is a strong feeding deterrent for the melaleuca weevil that retards larval development. It has the role of antifeedant . It has the role of volatile oil component . It has the role of antimycobacterial drug . It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .


The molecule <smiles>CCC(=O)C(O)=O</smiles> <smiles>CCC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is the 2-oxo derivative of butanoic acid. Its functional parent is butyric acid . It is a conjugate acid of 2-oxobutanoate . It is also related to or classified as short-chain fatty acid  . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCP(O)(O)=O)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1</smiles> <smiles>[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCP(O)(O)=O)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1</smiles> is A furofuran that consists of hydroxymethylphosphonic acid where the alcoholic OH group is carrying a ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenyl group. Its functional parent is phosphonic acid .  It is also related to or classified as sulfonamide  . It is also related to or classified as carbamate ester , furofuran .


The molecule <smiles>[H][C@]1(CCCNC1)C1=CC=C(C=C1)N1C=C2C=CC=C(C(N)=O)C2=N1</smiles> <smiles>[H][C@]1(CCCNC1)C1=CC=C(C=C1)N1C=C2C=CC=C(C(N)=O)C2=N1</smiles> is A 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide that has S-configuration. It is a potent inhibitor of PARP1 and PARP2 (IC50 of 3.8 and 2.1 nM, respectively) and approved as a first-line maintenance treatment for women with advanced ovarian cancer after responding to platinum-based chemotherapy. It has the role of radiosensitizing agent . It has the role of antineoplastic agent . It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide  .


The molecule <smiles>OC(=O)CC\C(=C\C(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC\C(=C\C(O)=O)C(O)=O</smiles> is but-1-ene-1,2,4-tricarboxylic acid. It is a conjugate acid of but-1-ene-1,2,4-tricarboxylate . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/C(C/C=C\\CCCC(=O)[O-])O</smiles> is a hepoxilin anion that is the conjugate base of hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a hepoxilin A3.


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NCC2([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an L-phenylalanine derivative in which one of the amino hydrogens of L-phenylalanine has been replaced by a 1-fructosyl group. It has a role as a Camellia sinensis metabolite. It is a L-phenylalanine derivative and a monosaccharide derivative. It derives from a D-fructofuranose.


The molecule <smiles>CC1(C=CC2=CC3=C(C=C2O1)OC=C(C3=O)C4=CC(=C(C=C4)OC[C@H](C(C)(C)O)O)OC)C</smiles> is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent.


The molecule <smiles>Cn1cnc2[nH]c(=N)[nH]c(=O)c12</smiles> <smiles>Cn1cnc2[nH]c(=N)[nH]c(=O)c12</smiles> is A 7-methylguanine that is 1,2,3,7-tetrahydro-6H-purin-6-one substituted by an imino group at position 2 and a methyl group at position 7. It is also related to or classified as 7-methylguanine  .


The molecule <smiles>CCN(CC)C1=C(C=C(C=C1)N)S(=O)(=O)NC2=CC=CC=C2OC</smiles> <smiles>CCN(CC)C1=C(C=C(C=C1)N)S(=O)(=O)NC2=CC=CC=C2OC</smiles> is 5-amino-2-(diethylamino)-N-(2-methoxyphenyl)benzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


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


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


The molecule <smiles>C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)Cl</smiles> is an imidazolium ion that is imidazolium cation substituted by a bis(4-chlorophenyl)methyl group at position 1 and a 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 3. It acts as an inhibitor of calmodulin, a calcium binding messenger protein. It has a role as an inhibitor.


The molecule <smiles>ClCBr</smiles> <smiles>ClCBr</smiles> is A halomethane that is chloromethane in which one of the hydrogens has been replaced by a bromine atom. It is also related to or classified as halomethane  .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 33:2 in which the 1- and 2-acyl groups are specified as pentadecanoyl and linoleoyl respectively. It derives from a pentadecanoic acid and a linoleic acid.


The molecule <smiles>Cl[Zr](Cl)(Cl)Cl</smiles> is a zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom. It has a role as a catalyst. It is a zirconium coordination entity and an inorganic chloride.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and (15Z)-tetracos-15-enoyl as the N-acyl group. It has a role as an epitope. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine(1-).


The molecule <smiles>CC(=O)N1C(=O)C(=O)c2ccccc12</smiles> <smiles>CC(=O)N1C(=O)C(=O)c2ccccc12</smiles> is an indoledione consisting of isatin carrying an N-acetyl substituent. Its functional parent is isatin . It is also related to or classified as indoledione .


The molecule <smiles>COc1cc(\C=C\C(=O)NCCc2ccc(O)cc2)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)NCCc2ccc(O)cc2)ccc1O</smiles> is N-feruloyltyramine. It has the role of metabolite . It is also related to or classified as tyramines .


The molecule <smiles>O(P(OCC(COP(OC[C@@H](COC(CCCCCCCCCC=CCCCCCC)=O)OC(CCCCCCCCCC=CCCCCCC)=O)(O)=O)O)(O)=O)C[C@@H](COC(CCCCCCCCCC=CCCCCCC)=O)OC(CCCCCCCCCC=CCCCCCC)=O</smiles> <smiles>O(P(OCC(COP(OC[C@@H](COC(CCCCCCCCCC=CCCCCCC)=O)OC(CCCCCCCCCC=CCCCCCC)=O)(O)=O)O)(O)=O)C[C@@H](COC(CCCCCCCCCC=CCCCCCC)=O)OC(CCCCCCCCCC=CCCCCCC)=O</smiles> is A cardiolipin in which all four of the phosphatidyl acyl groups are specified as octadec-11-enoyl. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as cardiolipin  .


The molecule <smiles>O([C@H](CCNC)C1=CC=CC=C1)C2=C(C=C(O)C=C2)C</smiles> <smiles>O([C@H](CCNC)C1=CC=CC=C1)C2=C(C=C(O)C=C2)C</smiles> is 4-Hydroxyatomoxetine. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A ketoretinoic glucuronide obtained by the glycosylation of the carboxy group of all-trans-4-oxoretinoic acid with beta-glucuronic acid. Its functional parent is all-trans-4-oxoretinoic acid . It is a conjugate acid of 1-O-(4-oxoretinoyl)-beta-D-glucuronate .  It is also related to or classified as enone  . It is also related to or classified as beta-D-glucosiduronic acid , ketoretinoic acid glucuronide .


The molecule <smiles>CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6.Cl</smiles> is the hydrochloride salt of conivaptan. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2, and is used for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a vasopressin receptor antagonist. It contains a conivaptan.


The molecule <smiles>C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@@+]4(CCC5=CC(=C(C(=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]</smiles> is the dichloride salt of (1R,2S,1'R,2'S)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium chloride.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(\C=C\C(=O)NCC(O)=O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)NCC(O)=O)ccc1O</smiles> is N-feruloylglycine. It is a conjugate acid of N-feruloylglycinate . It is also related to or classified as N-acylglycine  .


The molecule <smiles>CC(C)=CCCC(C)=CCCC(C)=CC(O)=O</smiles> <smiles>CC(C)=CCCC(C)=CCCC(C)=CC(O)=O</smiles> is A methyl-branched, trienoic fatty acid consisting of dodeca-2,6,10-trienoic acid having three methyl substituents at the 3-, 7- and 11-positions. It has the role of signalling molecule . Its functional parent is dodeca-2,6,10-trienoic acid . It is also related to or classified as methyl-branched fatty acid , trienoic fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1C2(CN1CC3=CC=NC=C3)[C@H]([C@@H](N2CC4=CC=NC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1CC3=CC=NC=C3)[C@H]([C@@H](N2CC4=CC=NC=C4)CO)C5=CC=CC=C5</smiles> is [(2R,3S)-3-phenyl-1,6-bis(pyridin-4-ylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)NCCCCN</smiles> <smiles>CC(=O)NCCCCN</smiles> is an N-monoacetylalkane-alpha,omega-diamine that is the N-monoacetyl derivative of putrescine. It has the role of metabolite . It has the role of mouse metabolite . It is also related to or classified as N-substituted putrescine , N-monoacetylalkane-alpha,omega-diamine .


The molecule <smiles>CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is an N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group. It has a role as an antiemetic, a cholinergic antagonist, a central nervous system depressant, a local anaesthetic and a H1-receptor antagonist.


The molecule <smiles>C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)=O)/C)/C</smiles> <smiles>C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)=O)/C)/C</smiles> is A retinoid that is 5,6-epoxyretinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has the role of rat metabolite . Its functional parent is 5,6-epoxyretinoic acid . It is a conjugate acid of 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronate .  It is also related to or classified as retinoid  . It is also related to or classified as epoxide  . It is also related to or classified as beta-D-glucosiduronic acid .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H]3C(=O)N[C@H](C(=O)N3)CC4=CNC5=CC=CC=C54</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione substituted by 1H-indol-3-ylmethyl groups at positions 3 and 6 respectively. Isolated from Penicillium species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is a member of 2,5-diketopiperazines and an indole alkaloid.


The molecule <smiles>CC/C=C\\CC1=C([C@H](CC1=O)O)C</smiles> is a beta-hydroxy ketone that is (ZZ,S)-cinerolone in which the (2Z)-but-2-en-1-yl substituent has been replaced by a (2Z)-pent-2-en-1-yl group. It is an alicyclic ketone, a beta-hydroxy ketone, an enone, a monoterpenoid and a secondary allylic alcohol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H](OC([C@H]2O)O)CO)O)CO)O)O</smiles> is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->3) to D-mannose. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[NH3+][C@H](Cc1c[nH]c[nH+]1)C([O-])=O</smiles> <smiles>[NH3+][C@H](Cc1c[nH]c[nH+]1)C([O-])=O</smiles> is the D-enantiomer of histidinium(1+). It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of D-histidine . It is also related to or classified as histidinium(1+)  .


The molecule <smiles>C[C@@](O)(CC(O)=O)C(O)=O</smiles> <smiles>C[C@@](O)(CC(O)=O)C(O)=O</smiles> is the D-enantiomer of citramalic acid. It is a conjugate acid of D-citramalate(2-) . It is also related to or classified as citramalic acid  .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CC#N)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CC#N)C(O)=O)C(O)=O</smiles> is A dipeptide composed of 3-cyano-L-alanine and L-glutamine joined by a peptide linkage formed from the side-chain of glutamine. It has the role of mouse metabolite . It has the role of plant metabolite . Its functional parent is 3-cyano-L-alanine . Its functional parent is L-glutamine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H]C(=N)N[C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>[H]C(=N)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-aspartic acid. Its functional parent is L-aspartate(2-) . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C</smiles> <smiles>C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C</smiles> is A retinoid obtained by epoxidation across the 5,6-double bond of retinoic acid. It has the role of EC 4.1.1.17 (ornithine decarboxylase) inhibitor . It has the role of antineoplastic agent . It has the role of human xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is all-trans-retinoic acid . It is a conjugate acid of 5,6-epoxyretinoate . It is also related to or classified as retinoid  . It is also related to or classified as epoxide  .


The molecule <smiles>CC(CC(C(=O)[O-])[NH3+])[NH3+]</smiles> is conjugate acid of 2,4-diaminopentanoic acid having both nitrogens protonated and an anionic carboxy group. It is a conjugate acid of a 2,4-diaminopentanoic acid.


The molecule <smiles>CC(=CCC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)C</smiles> is a sesquiterpene consisting of a tricyclo[2.2.1.0(2,6)]heptane skeleton substituted by methyl groups at positions 1 and 7 and by a 4-methylpent-3-en-1-yl group at position 7 (the 1S,2R,4S,6R,7R diastereoisomer). It is a sesquiterpene and a bridged compound.


The molecule <smiles>C/C=C(/C=O)\\C(CC=O)CC(=O)OCCC1=CC(=C(C=C1)O)O</smiles> is an enal, a member of catechols, a dialdehyde and a carboxylic ester. It has a role as a plant metabolite. It derives from a hydroxytyrosol.


The molecule <smiles>CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxydecanoyl-CoA; major species at pH 7.3. It is also related to or classified as (S)-3-hydroxyacyl-CoA(4-)  . It is also related to or classified as 3-hydroxydecanoyl-CoA(4-)  .


The molecule <smiles>[129I]</smiles> <smiles>[129I]</smiles> is the isotope of iodine with relative atomic mass 128.904988, and nuclear spin 7/2. It is also related to or classified as iodine atom  .


The molecule <smiles>C=1NC(=C(CC(=O)[O-])N1)O</smiles> <smiles>C=1NC(=C(CC(=O)[O-])N1)O</smiles> is A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 5-hydroxyimidazole-4-acetic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CN(CC(O)=O)C(N)=O</smiles> <smiles>CN(CC(O)=O)C(N)=O</smiles> is the N-carbamoyl derivative of sarcosine. Its functional parent is N-methylglycines . It is a conjugate acid of N-carbamoylsarcosinate . It is also related to or classified as glycine derivative .


The molecule <smiles>C=1(C(CCC(C1C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C</smiles> <smiles>C=1(C(CCC(C1C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C</smiles> is A hydroxyretinoic glucuronide that is all-trans-4-hydroxyretinoic acid attached to a beta-D-glucuronic acid residue via a glycosidic linkage. Its functional parent is all-trans-4-hydroxyretinoic acid . It is a conjugate acid of 4-(beta-D-glucopyranuronosyloxy)retinoate(2-) . It is also related to or classified as beta-D-glucosiduronic acid , hydroxyretinoic glucuronide .


The molecule <smiles>COC(=O)CCC/C=C\\C=C\\C(C/C=C\\C/C=C\\CCCCCO)OO</smiles> is a hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of (5Z,7E,11Z,14Z)-9-hydroperoxy-20-hydroxyicosa-5,7,11,14-tetraenoic acid with methanol. It is a hydroperoxy fatty ester, a fatty acid methyl ester and an omega-hydroxy fatty ester.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of anandamide. It is a fatty acid ester and a fatty amide. It derives from an anandamide and an oleic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@H]3O)C=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)CO)O)O</smiles> is a branched amino pentadecasaccharide comprising beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (1->4) and (1->6), to the galactosyl residue of which are linked (1->3) two units of beta-D-Gal-(1->4)-beta-D-Glc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc themselves linked (1->3). Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022).


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


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)[O-])O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a monocarboxylic acid anion and organophosphate oxoanion resulting from the deprotonation of both the carboxy group and the phosphate group of ditrans,polycis-dodecaprenyl phosphate-GalA. The major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate-GalA.


The molecule <smiles>COC1=C(O)C=CC(=C1)C(=O)OC1CCCCC1</smiles> <smiles>COC1=C(O)C=CC(=C1)C(=O)OC1CCCCC1</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid with the hydroxy group of cyclohexanol. It has the role of geroprotector . Its functional parent is cyclohexanol . Its functional parent is vanillic acid .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , benzoate ester .


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O</smiles> is A tetrapeptide composed of L-alanine, L-methionine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. Its functional parent is L-methionine . Its functional parent is L-alanine . Its functional parent is L-aspartic acid . Its functional parent is L-tyrosine . It is also related to or classified as tetrapeptide  .


The molecule <smiles>[Br-]</smiles> <smiles>[Br-]</smiles> is bromide. It is also related to or classified as halide anion  . It is also related to or classified as monoatomic bromine .


The molecule <smiles>C1C[C@H](NC1)C(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-proline derivative.


The molecule <smiles>CCCCCC(C(CCO)NCCCC[C@@H](C(=O)O)NC(=O)C)O</smiles> is an L-lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the epsilon-amino nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N(2)-acetyl-L-lysine, the epsilon amino group of lysine reacting with the double bond function of HNE via formation of a Michael adduct.


The molecule <smiles>C1C(NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@H](CO)O)O</smiles> is a tetrahydropterin that is monapterin tetrahydrogenated at positions 5, 6, 7 and 8. It has a role as a cofactor. It is a tetrahydropterin and a member of neopterins.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCCCCCC</smiles> is 1-O-hexadecyl-2-O-lauroyl-sn-glycerol. Its functional parent is glycerol . It is also related to or classified as 1-alkyl-2-acyl-sn-glycerol  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>C1=CC2=C(C=C1I)/C(=C(\[H])/C3=CC(=C(C(=C3)Br)O)Br)/C(=N2)O</smiles> <smiles>C1=CC2=C(C=C1I)/C(=C(\[H])/C3=CC(=C(C(=C3)Br)O)Br)/C(=N2)O</smiles> is gW5074 is a potent and selective c-Raf inhibitor. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)[C@@H]1CC\C(C)=C\CC[C@@](C)(O)\C=C\1</smiles> <smiles>CC(C)[C@@H]1CC\C(C)=C\CC[C@@](C)(O)\C=C\1</smiles> is A 1(10),5-germacradien-4-ol in which the hydroxy group has R-configuration. It has the role of plant metabolite . It is also related to or classified as 1(10),5-germacradien-4-ol  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=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,6S,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>O(C[C@H](COP(O)(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)OC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(C[C@H](COP(O)(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)OC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A member of the class of glycerophosphoglycerols that is sn-glycero-3-phospho-(1'-sn-glycerol) in which the hydroxy hydrogens at positions 1, 2 and 3' have been replaced by oleoyl groups. Its functional parent is oleic acid . It is a conjugate acid of 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol(1-) . It is also related to or classified as glycerophosphoglycerols .


The molecule <smiles>C(CC[NH2+]CCC[NH2+]CCC[NH3+])C[NH3+]</smiles> is tetraanion of thermospermine arising from protonation of all four amino groups; major species at pH 7.3. It is a conjugate acid of a thermospermine.


The molecule <smiles>CC1=CC2=C(O1)C(=O)C(=CC2=O)OC</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran-4,7-dione bearing additional methyl and methoxy substituents at positions 2 and 7 respectively. It is a member of 1-benzofurans and a member of p-quinones.


The molecule <smiles>CNC(=O)/C(=N/OC)/C1=CC=CC=C1OC2=CC=CC=C2</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino)(2-phenoxyphenyl)acetic acid with the amino group of methylamine. Used for the control of Pyricularia oryzae on rice crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an aromatic ether, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.


The molecule <smiles>[C@@]12([C@]3(C(=CCC1)C)CCC2C(C3)(C)C)C</smiles> <smiles>[C@@]12([C@]3(C(=CCC1)C)CCC2C(C3)(C)C)C</smiles> is alpha-neoclovene. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as an alpha-neoclovene  .  It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .


The molecule <smiles>NC(=O)c1ccc(cc1)C(O)=O</smiles> <smiles>NC(=O)c1ccc(cc1)C(O)=O</smiles> is A dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of terephthalic acid with ammonia. Its functional parent is terephthalic acid . It is also related to or classified as dicarboxylic acid monoamide , carbamoylbenzoic acid .


The molecule <smiles>[H]C(=N)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[H]C(=N)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-glutamic acid. It has the role of human metabolite . Its functional parent is L-glutamate(2-) . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C=12OC(=CC(C1C(=C(C(=C2)[O-])O)O)=O)C3=CC=C(C=C3)OC</smiles> <smiles>C=12OC(=CC(C1C(=C(C(=C2)[O-])O)O)=O)C3=CC=C(C=C3)OC</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)[C@@H](C[C@]34C)F</smiles> is an androstanoid that is androst-4-ene substituted by an alpha-fluoro group at position 2 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, a fluorinated steroid and an androstanoid. It derives from a testosterone.


The molecule <smiles>C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H]([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6[C@](C)(CS(=O)(=O)C)O)O5)OC4=O)C</smiles> is a diterpenoid that is a organic heterohexacyclic compound consisting of lactone and epoxide ring systems. It is isolated from Podocarpus macrophyllus. It has a role as a metabolite. It is a diterpenoid, a gamma-lactone, a delta-lactone, an epoxide, a sulfone, a tertiary alcohol and an organic heterohexacyclic compound.


The molecule <smiles>CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)O</smiles> is a 1,3-diglyceride in which both acyl groups are specified as octanoyl. It has a role as a Brassica napus metabolite and an excipient. It derives from an octanoic acid.


The molecule <smiles>C([C@H](C=O)O)S(=O)(=O)O</smiles> is a 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It is a conjugate acid of a L-3-sulfolactaldehyde(1-).


The molecule <smiles>C1=CC=CC(=C1C(=O)O)C=2OC(=CC2)/C=C/3\C(N(N=C3C4=CC=CC=C4)C5=CC=C(C=C5)C(C)(C)C)=O</smiles> <smiles>C1=CC=CC(=C1C(=O)O)C=2OC(=CC2)/C=C/3\C(N(N=C3C4=CC=CC=C4)C5=CC=C(C=C5)C(C)(C)C)=O</smiles> is 2-[5-[(Z)-[1-(4-Tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid. It has the role of anticoronaviral agent . It is also related to or classified as diarylheptanoid .


The molecule <smiles>[H]C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[H]C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-glutamic acid. Its functional parent is L-glutamate(2-) . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>[H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>[H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-aspartic acid. Its functional parent is L-aspartate(2-) . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


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


The molecule <smiles>Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)CNC(C)(C)C</smiles> <smiles>Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)CNC(C)(C)C</smiles> is the di-4-toluate ester of (+-)-N-tert-butylnoradrenaline (colterol). A pro-drug for colterol, a beta2-adrenergic receptor agonist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of anti-asthmatic drug . It has the role of prodrug .  It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as diester  . It is also related to or classified as ethanolamines , secondary amino compound .


The molecule <smiles>CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)C(N)=N</smiles> <smiles>CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)C(N)=N</smiles> is A blasticidin that is an antibiotic obtained from Streptomyces griseochromogene. It has the role of fungicide . It has the role of antimicrobial agent . It has the role of protein synthesis inhibitor . It has the role of bacterial metabolite . It is also related to or classified as blasticidin , antibiotic antifungal agent .


The molecule <smiles>C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)O)O)O)O)O)O</smiles> is a phlorotannin that is eckol in which the hydroxy group at position 7 is replaced by a 2,4,6-trihydroxyphenoxy group. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has a role as a metabolite, an antioxidant and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a phlorotannin and an aromatic ether. It derives from an eckol and a phloroglucinol.


The molecule <smiles>CC(CCCCCCCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which one of the hydrogens at position 20 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, a secondary alcohol and a straight-chain saturated fatty acid. It derives from a henicosanoic acid. It is a conjugate acid of a 20-hydroxyhenicosanoate.


The molecule <smiles>CC(CC(C(=O)O)N)C(F)(F)F</smiles> is a leucine derivative in which one of its methyl groups is replaced by trifluoromethyl. It is a leucine derivative, an organofluorine compound and a non-proteinogenic alpha-amino acid. It derives from a leucine.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3OC(C(O)C(O)C3O)CO)C=CC(C4OC=5C(CC4O)=C(O)C=C(O)C5)=C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3OC(C(O)C(O)C3O)CO)C=CC(C4OC=5C(CC4O)=C(O)C=C(O)C5)=C2)CO</smiles> is Catechin 3',4'-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C2=C(C(C=C1C)=O)C(=C3C(=CC(=CC3=C2)OC)O)[O-]</smiles> <smiles>O1C2=C(C(C=C1C)=O)C(=C3C(=CC(=CC3=C2)OC)O)[O-]</smiles> is A phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8S,9S,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C1=CC=C(C=C1)S(=O)(=O)NCC23C=CC(O2)C4C3C(=O)N(C4=O)C5=CC=C(C=C5)Cl</smiles> <smiles>C1=CC=C(C=C1)S(=O)(=O)NCC23C=CC(O2)C4C3C(=O)N(C4=O)C5=CC=C(C=C5)Cl</smiles> is N-[[2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]benzenesulfonamide. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC=C([NH3+])C([O-])=O</smiles> <smiles>CC=C([NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 2-aminobut-2-enoic acid; major species at pH 7.3. It is a conjugate acid of 2-aminobut-2-enoate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H][C@@]12CC[C@H](C)C[C@@]1([H])[C@@H](CC[C@@H]2C)C(C)C</smiles> <smiles>[H][C@@]12CC[C@H](C)C[C@@]1([H])[C@@H](CC[C@@H]2C)C(C)C</smiles> is A sesquiterpene consisting of decalin having two methyl substituents at the 1- and 6-positions, an isopropyl substituent at the 4-position and (1S,4S,4aS,6S,8aS)-configuration. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2/C(/[C@](C(=CO2)C(=O)OC)([H])CC(=O)OCCC=3C=CC(=C(C3)O)O)=C/C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2/C(/[C@](C(=CO2)C(=O)OC)([H])CC(=O)OCCC=3C=CC(=C(C3)O)O)=C/C</smiles> is A secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2S,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of antihypertensive agent . It has the role of radical scavenger . It has the role of nutraceutical . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  .  It is also related to or classified as catechols  .  It is also related to or classified as diester  . It is also related to or classified as pyrans , secoiridoid glycoside .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,3-diglyceride with both acyl groups specified as oleoyl. It is a 1,3-diglyceride, a dioleoylglycerol and a diacylglycerol (18:1/0:0/18:1). It derives from an oleic acid.


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=O)O[C@@H]2[C@@H](C3=CC=C(C=C3)O)O</smiles> is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (R)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an isobenzofuranone, a gamma-lactone, a member of phenols and a secondary alcohol.


The molecule <smiles>N#[O+]</smiles> is a monovalent inorganic cation resulting from the removal of the unpaired electron from nitric oxide. It is a nitrogen oxide and a monovalent inorganic cation.


The molecule <smiles>[H]C12CC3(C)C(=O)C4(C)CC5C(=O)OCC35C1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C4</smiles> <smiles>[H]C12CC3(C)C(=O)C4(C)CC5C(=O)OCC35C1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C4</smiles> is A meroterpenoid with formula C25H32O5. It is isolated from the fungus Aspergillus stellatus. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic ketone , epsilon-lactone , organic heterohexacyclic compound , meroterpenoid .


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(O)=O</smiles> is A tetrapeptide composed of L-aspartic acid, two L-methionine units, and a L-cysteine joined in sequence by peptide linkages. Its functional parent is L-methionine . Its functional parent is L-aspartic acid . Its functional parent is L-cysteine . It is also related to or classified as tetrapeptide  .


The molecule <smiles>COC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O</smiles> <smiles>COC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O</smiles> is 2-[[3-(4-methoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid. Its functional parent is anthranilic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides , amidobenzoic acid .


The molecule <smiles>C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1</smiles> <smiles>C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1</smiles> is an antifungal macrolactone antibiotic, obtained from Diheterospora chlamydosporia and Chaetomium chiversii that inhibits protein tyrosine kinase and heat shock protein 90 (Hsp90). It has the role of metabolite . It has the role of antifungal agent . It has the role of tyrosine kinase inhibitor .  It is also related to or classified as epoxide  . It is also related to or classified as phenols  .  It is also related to or classified as enone  . It is also related to or classified as macrolide antibiotic , cyclic ketone , monochlorobenzenes .


The molecule <smiles>[H][C@]1(C[C@@H]2CC[N@H+]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12</smiles> <smiles>[H][C@]1(C[C@@H]2CC[N@H+]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12</smiles> is an organic cation that is the conjugate acid of 3-hydroxyquinine, formed via protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of 3-hydroxyquinine . It is also related to or classified as organic cation , ammonium ion derivative .


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-[(4S,7R,8S)-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>OC[C@H](O)[C-]1OC(=O)C(=O)C1=O</smiles> <smiles>OC[C@H](O)[C-]1OC(=O)C(=O)C1=O</smiles> is an organic anion and the conjugate base of L-dehydroascorbic acid, arising from deprotonation of the acidic C2-position. It is also related to or classified as organic anion .


The molecule <smiles>NC(=O)NC(N)=O</smiles> <smiles>NC(=O)NC(N)=O</smiles> is A member of the class of condensed ureas that is the compound formed by the condensation of two molecules of urea; the parent compound of the biuret group of compounds. Used as a non-protein nitrogen source in ruminant feed. It is also related to or classified as condensed ureas .


The molecule <smiles>CC(C)C1=CC=C(C=C1)C(=O)[O-]</smiles> is a cumate that is the conjugate base of p-cumic acid. It has a role as a plant metabolite. It is a conjugate base of a p-cumic acid.


The molecule <smiles>C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C</smiles> is a tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid and a tembetarine. It derives from a (S)-reticuline. It is an enantiomer of a (R)-tembetarine.


The molecule <smiles>CC(C)CCCCCCCCNS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (9-methyldecyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (9-methyldecyl)sulfamate.


The molecule <smiles>C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4</smiles> <smiles>C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4</smiles> is A sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has the role of antimalarial . It has the role of plant metabolite . It is also related to or classified as organic peroxide , sesquiterpene lactone .


The molecule <smiles>CCOC(=O)C1=NN(C(=O)C2=C(SC=C21)N)C3=CC=CC=C3C</smiles> <smiles>CCOC(=O)C1=NN(C(=O)C2=C(SC=C21)N)C3=CC=CC=C3C</smiles> is 5-amino-3-(2-methylphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=CC=C(C(C(C[C@@H](C(=O)O)N)=O)=C1)NC(=O)[H]</smiles> <smiles>C1=CC=C(C(C(C[C@@H](C(=O)O)N)=O)=C1)NC(=O)[H]</smiles> is N-formyl-L-kynurenine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is L-kynurenine . It is also related to or classified as N-formylkynurenine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , non-proteinogenic amino acid derivative .


The molecule <smiles>CCCCC[C@H]1CCC(=O)O1</smiles> <smiles>CCCCC[C@H]1CCC(=O)O1</smiles> is gamma-nonanolactone. Its functional parent is nonanoic acid . It is also related to or classified as butan-4-olide .


The molecule <smiles>[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O</smiles> <smiles>[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2beta, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>C(\CCC=C(C)C)(=C/COC(C=1C=CC=CC1)=O)/C</smiles> <smiles>C(\CCC=C(C)C)(=C/COC(C=1C=CC=CC1)=O)/C</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of geraniol. It has the role of fragrance . It has the role of plant metabolite . Its functional parent is geraniol . Its functional parent is benzoic acid . It is also related to or classified as monoterpenoid , benzoate ester , olefinic compound .


The molecule <smiles>OC[C@@H](COP(O)(=O)OC[C@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>OC[C@@H](COP(O)(=O)OC[C@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol. Its functional parent is oleic acid . It is a conjugate acid of (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-) . It is also related to or classified as glycerophosphoglycerols .


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)[O-])NC(=O)CCN</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of carnosine, obtained by deprotonation of the carboxy group. It is a conjugate base of a carnosine and a carnosine zwitterion.


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH3+])O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose.


The molecule <smiles>C1=CC(=C(C(=C1C(=O)O)C(=O)O)[O-])[O-]</smiles> is dicarboxylate anion of 3,4-dihydroxyphthalic acid; major species at pH 7.3. It derives from a phthalate(2-). It is a conjugate base of a 3,4-dihydroxyphthalic acid.


The molecule <smiles>OC(CCCCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>OC(CCCCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is [12]-Gingerol.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-hydroxy ketone .


The molecule <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is delphinidin-3-O-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CC=C(C=C1)C=CC(=O)N2CCC3=CC=CC=C3C2</smiles> <smiles>CC1=CC=C(C=C1)C=CC(=O)N2CCC3=CC=CC=C3C2</smiles> is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)-2-propen-1-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O</smiles> is a deoxy hexoside, an anthracycline, an anthracycline antibiotic, an aminoglycoside, a member of tetracenequinones, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an Escherichia coli metabolite. It is a conjugate base of a doxorubicin(1+). It derives from a hydride of a tetracene.


The molecule <smiles>OC[C@@H](COP(O)(=O)OC[C@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>OC[C@@H](COP(O)(=O)OC[C@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 1,1'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. Its functional parent is oleic acid . It is a conjugate acid of (S,S)-bis-(2-oleoylglycero)-1-phosphate(1-) . It is also related to or classified as 1,1'-lysobisphosphatidic acid  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a glucotriose consisting of alpha-D-glucopyranose in which the hydroxy groups at 2 and 3 have each been converted into the corresponding beta-D-glucopyranosyl derivatives.


The molecule <smiles>C/C/1=C\\C[C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C</smiles> is a germacranolide that is (3aR,5E,9E,11aS)-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan substituted by an oxo group, methylidene group, methyl group and methyl group at positions 2,3,6 and 10, respectively. It has a role as a plant metabolite. It derives from an 8alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has a role as a human metabolite. It is a dipeptide, a secondary carboxamide, a dicarboxylic acid, a primary amino compound and a member of phenols. It derives from a L-glutamic acid and a L-tyrosine. It is a conjugate acid of a gamma-Glu-Tyr(1-).


The molecule <smiles>CCCCC[C@@H](O)CC(O)=O</smiles> <smiles>CCCCC[C@@H](O)CC(O)=O</smiles> is the (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields. It is also related to or classified as 3-hydroxyoctanoic acid  . It is also related to or classified as (3R)-3-hydroxy fatty acid  .


The molecule <smiles>CC1=CC(=CC/2=C1NC=C(\C2=N\C=3C=CC=C(C3)OC)C(=N)O)S(C4=CC=CC(=C4)C(NC5=CC=C(C#CCCCNC[C@](C=6C=CC(=C7C6C=CC(=N7)O)O)([H])O)C=C5)=O)(=O)=O</smiles> <smiles>CC1=CC(=CC/2=C1NC=C(\C2=N\C=3C=CC=C(C3)OC)C(=N)O)S(C4=CC=CC(=C4)C(NC5=CC=C(C#CCCCNC[C@](C=6C=CC(=C7C6C=CC(=N7)O)O)([H])O)C=C5)=O)(=O)=O</smiles> is gS-5759, a novel bifunctional phosphodiesterase 4 inhibitor and long-acting beta 2-adrenoceptor agonist in preclinical animal species. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A tetrapeptide composed of L-proline, two L-valine units and L-proline joined in sequence by peptide linkages. Its functional parent is L-valine . Its functional parent is L-proline . It is also related to or classified as tetrapeptide  .


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)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]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-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CC1=CC=CC=C1)C=NNC(=O)C2=CN=CC=C2</smiles> <smiles>CC(=CC1=CC=CC=C1)C=NNC(=O)C2=CN=CC=C2</smiles> is N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>IC=1C=CC(CC(C(O)=O)N)=CC1</smiles> <smiles>IC=1C=CC(CC(C(O)=O)N)=CC1</smiles> is A phenylalanine derivative that is phenylalanine carrying an iodo group at position 4 on the benzene ring.  It is also related to or classified as organoiodine compound  . It is also related to or classified as phenylalanine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is cyclobutyl-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)O)N)S(=O)(=O)O</smiles> is a fluorescent dye of absorption wavelength 555 nm and emission wavelength 565 nm, derived from a 3,6-diaminoxanthene-4,5-disulfate. It has a role as a fluorochrome.


The molecule <smiles>C1=CC=C(C=C1)C(=O)NCC(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of N-benzoylglycine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-benzoylglycine.


The molecule <smiles>C1=CC(=CC=C1CCC(=O)O)O</smiles> is a hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. It has a role as a plant metabolite. It derives from a propionic acid. It is a conjugate acid of a phloretate.


The molecule <smiles>CC(=CCC1=C2C(=C(C3=C1OC4=CC(=C(C=C4C3=O)O)O)O)C=CC(O2)(C)C)C</smiles> is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5, 8 and 9, geminal methyl groups at position 2 and a prenyl group at position 12. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of pyranoxanthones.


The molecule <smiles>C1=2C(OC(C3=CC=C(O)C(=C3)OC)=CC1=O)=C(C([O-])=CC2)O</smiles> <smiles>C1=2C(OC(C3=CC=C(O)C(=C3)OC)=CC1=O)=C(C([O-])=CC2)O</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC(C)[C@@H]1CC\C(C)=C\CC[C@](C)(O)\C=C\1</smiles> <smiles>CC(C)[C@@H]1CC\C(C)=C\CC[C@](C)(O)\C=C\1</smiles> is A 1(10),5-germacradien-4-ol in which the hydroxy group has S-configuration. It has the role of plant metabolite . It is also related to or classified as 1(10),5-germacradien-4-ol  .


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-39684. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC\C=C/C=C/O\C=C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CC\C=C/C=C/O\C=C\C=C/CCCCCCCC(O)=O</smiles> is A divinyl ether fatty acid that is (9Z,11E,14E,16Z)-nonadeca-9,11,14,16-tetraenoic acid in which the methylene group at position 13 has been replaced by oxygen. It has the role of plant metabolite . It is a conjugate acid of etherolenate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as divinyl ether fatty acid .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino decasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by an alpha-L-Fuc-(1->6)-[beta-D-GalNAc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino decasaccharide .


The molecule <smiles>CC1=NN(C2=C1C=C(S2)C(=O)OC3CCOC3=O)C4=CC=C(C=C4)F</smiles> <smiles>CC1=NN(C2=C1C=C(S2)C(=O)OC3CCOC3=O)C4=CC=C(C=C4)F</smiles> is 1-(4-fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid (2-oxo-3-oxolanyl) ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>O(C[C@@H](COP(OC[C@H](CO)O)(=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(C[C@@H](COP(OC[C@H](CO)O)(=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A member of the class of glycerophosphoglycerols obtained by formal condensation  of the carboxy group of oleic acid with one of the primary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol. Its functional parent is oleic acid . It is a conjugate acid of (S,S)-3-oleoylglycero-1-phospho-1'-glycerol(1-) . It is also related to or classified as glycerophosphoglycerols .


The molecule <smiles>CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)C</smiles> is a member of the class of rotenones that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted with geminal methyl groups at position 3, hydroxy group at position 7a and methoxy groups at positions 9 and 10 (the 7aR,13aR stereoisomer). It is isolated from the leaves and twigs of Antheroporum pierrei and exhibits antineoplastic and pesticidal activities. It has a role as a pesticide, an antineoplastic agent and a metabolite. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone and a member of rotenones.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a 1-alkyl-3-acyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group and octadec-9-enoyl as the acyl group. It is a 1-alkyl-3-acyl-sn-glycerol and a 1-[(9Z)-octadecenyl]monooleoylglycerol.


The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CCNC5C4=C3CCC5.Cl</smiles> is a racemate composed of equimolar amounts of (R)- and (S)-tetrindole hydrochloride. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It contains a (R)-tetrindole hydrochloride and a (S)-tetrindole hydrochloride.


The molecule <smiles>Brc1ccc(cc1)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c12)c34</smiles> <smiles>Brc1ccc(cc1)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c12)c34</smiles> is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by phenyl groups. It is also related to or classified as organobromine compound  .


The molecule <smiles>NC(=O)C1=CC=CC2=CN(N=C12)C1=CC=C(C=C1)C1CCCNC1</smiles> <smiles>NC(=O)C1=CC=CC2=CN(N=C12)C1=CC=C(C=C1)C1CCCNC1</smiles> is A member of the class of indazoles that is 2H-indazole substituted by 4-(piperidin-3-yl)phenyl and aminocarbonyl groups at positions 2 and 7, respectively. It is a potent PARP1 inhibitor with IC50 of 3.2 nM. It has the role of antineoplastic agent . It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It is also related to or classified as primary carboxamide  . It is also related to or classified as benzenes , piperidines , indazoles .


The molecule <smiles>O.O.[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> <smiles>O.O.[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is the dihydrate of trisodium citrate. It has the role of anticoagulant . It is also related to or classified as hydrate .


The molecule <smiles>N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(O)=O</smiles> <smiles>N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(O)=O</smiles> is A tetrapeptide composed of L-asparagine, glycine, L-proline, and L-histidine units joined in sequence by peptide linkages. Its functional parent is glycine . Its functional parent is L-histidine . Its functional parent is L-asparagine . Its functional parent is L-proline . It is also related to or classified as tetrapeptide  .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide consisting of beta-D-glucose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It is also related to or classified as acetamides , amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4C(=O)O</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4C(=O)O</smiles> is 2-[[(5R,6S,9R)-14-[[(2-fluoroanilino)-oxomethyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C1=CC=C(C(=C1)C2=NC(C3=CN=C(N3C4=C2C=C(C=C4)Cl)CO)O)F</smiles> is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at positions 2 and 4. It is the minor metabolite of the anesthetic, midazolam. It has a role as a drug metabolite. It is an imidazobenzodiazepine, a member of monofluorobenzenes, an organochlorine compound and an aromatic primary alcohol. It derives from a midazolam.


The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of lochnericine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. It is a conjugate acid of a lochnericine.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\CCCCCCC(=O)O)O</smiles> is a 15-HETrE consisting of (8Z,11Z,13E)-icosatrienoic acid in which the 15-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite and a mouse metabolite.


The molecule <smiles>C([C@@H](C1=C(C(=O)C(=O)O1)[O-])O)O</smiles> is an organic anion and the conjugate base of L-dehydroascorbic acid, arising from deprotonation of the acidic C2-position. It is a conjugate base of a L-dehydroascorbic acid.


The molecule <smiles>C1=CC=CC(=C1)C=2OC(=CC2)/C=C/3\C(N(N=C3C4=CC=CC=C4)C5=CC=CC(=C5)C(O)=O)=O</smiles> <smiles>C1=CC=CC(=C1)C=2OC(=CC2)/C=C/3\C(N(N=C3C4=CC=CC=C4)C5=CC=CC(=C5)C(O)=O)=O</smiles> is 3-[(4Z)-5-Oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid. It has the role of anticoronaviral agent . It is also related to or classified as diarylheptanoid .


The molecule <smiles>C=1C=CC=CC1CCOC(=O)C=2C=CC=CC2</smiles> <smiles>C=1C=CC=CC1CCOC(=O)C=2C=CC=CC2</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of  2-phenylethanol. It has the role of volatile oil component . It has the role of plant metabolite . Its functional parent is benzoic acid . Its functional parent is 2-phenylethanol . It is also related to or classified as benzoate ester .


The molecule <smiles>CC1=CC=C(C=C1)N2C(=C3CSCC3=N2)NC(=O)C=CC4=CC5=C(C=C4)OCO5</smiles> <smiles>CC1=CC=C(C=C1)N2C(=C3CSCC3=N2)NC(=O)C=CC4=CC5=C(C=C4)OCO5</smiles> is 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside 5'-diphosphate(3-) arising from deprotonation of all three diphosphate OH groups of adenosine 5'-diphosphate (ADP); major species present at pH 7.3. It has the role of human metabolite . It has the role of fundamental metabolite . It is also related to or classified as nucleoside 5'-diphosphate(3-)  .


The molecule <smiles>CCNC(CC(=O)N)C(=O)O</smiles> is a dicarboxylic acid monoamide that is asparagine in which one of the hydrogens attached to the nitrogen of the alpha-amino group is replaced by an ethyl group. It is a dicarboxylic acid monoamide, a secondary amino compound, a non-proteinogenic alpha-amino acid and an asparagine derivative. It derives from an asparagine.


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)NCCCCCC(=O)O)C</smiles> is a steroid acid consisting of 6-[(3-thiopropionyl)amino]hexanoic acid having a progesterone-4-yl group attached to the sulfur. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.


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


The molecule <smiles>[H]C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>[H]C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is N-formyl-L-glutamic acid. It has the role of mouse metabolite . It is a conjugate acid of N-formyl-L-glutamate(2-) . It is also related to or classified as N-acyl-L-glutamic acid , N-formyl amino acid .


The molecule <smiles>O(P(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)O)C(CCCCCCCCCCCCCCCCCCC4=CC=C(C=C4)O)=O</smiles> <smiles>O(P(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)O)C(CCCCCCCCCCCCCCCCCCC4=CC=C(C=C4)O)=O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 19-(4-hydroxyphenyl)nonadecanoic acid. Its functional parent is 19-(4-hydroxyphenyl)nonadecanoic acid . Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of 19-(4-hydroxyphenyl)nonadecanoyl-AMP(1-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , acyclic mixed acid anhydride .


The molecule <smiles>[H]C(=O)N[C@@H](CCSC)C(O)=O</smiles> <smiles>[H]C(=O)N[C@@H](CCSC)C(O)=O</smiles> is A L-methionine derivative in which one of the hydrogens attached to the nitrogen is replaced by a formyl group. It has the role of metabolite . It is a conjugate acid of N-formyl-L-methioninate . It is also related to or classified as N-formyl amino acid , proteinogenic amino acid , L-methionine derivative .


The molecule <smiles>O(C[C@@H](COP(O)(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(C[C@@H](COP(O)(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 2,2'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. Its functional parent is oleic acid . It is a conjugate acid of (S,S)-bis-(3-oleoylglycero)-1-phosphate(1-) . It is also related to or classified as 2,2'-lysobisphosphatidic acid  .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCSC)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(methylthio)propanoyl-CoA.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (6Z,9Z,12Z,15Z)-octadecatetraenoyl and (15Z)-tetracosenoyl respectively. It has a role as a metabolite.


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


The molecule <smiles>CCN(C(=O)CCS(C)(=O)=O)C1=C(Cl)N=C(S1)C1=CC=CN=C1</smiles> <smiles>CCN(C(=O)CCS(C)(=O)=O)C1=C(Cl)N=C(S1)C1=CC=CN=C1</smiles> is A member of the class of 1,3-thiazoles that is 1,3-thiazole substituted by pyridin-3-yl, chloro, and ethyl[3-(methylsulfonyl)propanoyl]amino groups at positions 2, 4 and 5, respectively. It is an insecticide developed by Corteva that has excellent activity against sap-feeding insects. It has the role of insecticide . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as sulfone  . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyridines , 1,3-thiazoles .


The molecule <smiles>C12=CC=CC=C2N=C(C(N1)=O)CCC(N[C@H](C(=O)N)CO)=O</smiles> <smiles>C12=CC=CC=C2N=C(C(N1)=O)CCC(N[C@H](C(=O)N)CO)=O</smiles> is A quinoxaline derivative in which quinoxalin-2(1H)-one carries an L-serine-based function {[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino}-3-oxopropyl} at C-2. One of a series of mucosal-associated invariant T (MAIT) cell agonists. Its functional parent is L-serine . It is also related to or classified as quinoxaline derivative .


The molecule <smiles>C1COCCN1CC2=CC=C(C=C2)NC(=O)C=CC3=CC=CC=C3</smiles> <smiles>C1COCCN1CC2=CC=C(C=C2)NC(=O)C=CC3=CC=CC=C3</smiles> is N-[4-(4-morpholinylmethyl)phenyl]-3-phenyl-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)NC(=O)C)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)NC(=O)C)(=O)[O-])(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CC(=O)OCC1=CC(O)=CC=C1</smiles> <smiles>CC(=O)OCC1=CC(O)=CC=C1</smiles> is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with the hydroxy group of 3-hydroxybenzyl alcohol. It is also related to or classified as phenols  . It is also related to or classified as acetate ester  .


The molecule <smiles>C1=CC(=CC=C1CNC(=O)CC2=CC(=O)NC(=O)N2)Cl</smiles> <smiles>C1=CC(=CC=C1CNC(=O)CC2=CC(=O)NC(=O)N2)Cl</smiles> is N-[(4-chlorophenyl)methyl]-2-(2,4-dioxo-1H-pyrimidin-6-yl)acetamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrimidone , monochlorobenzenes .


The molecule <smiles>CC(N)Cc1c[nH]c2ccc(O)cc12</smiles> <smiles>CC(N)Cc1c[nH]c2ccc(O)cc12</smiles> is alpha-methylserotonin. It has the role of serotonergic agonist . It is also related to or classified as tryptamines .


The molecule <smiles>CCCCCC\C=C\CCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCC\C=C\CCCCCCCCCC([O-])=O</smiles> is A vaccenate(1-) having a trans- double bond. It has the role of human metabolite . It is also related to or classified as vaccenate(1-)  . It is also related to or classified as octadecenoate  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3S,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5S,6R,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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C/1\\C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C</smiles> is a pyrrolizine alkaloid that is senecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a primary alcohol, a pyrrolizine alkaloid, a tertiary alcohol and a tertiary amine oxide. It derives from an usaramine.


The molecule <smiles>C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of ancitabine and hydrogen chloride. It has a role as an antimetabolite and an antineoplastic agent. It contains an ancitabine(1+).


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C[C@@H]([C@@H]([C@@H]3O)O)O</smiles> is a carbotricyclic compound that is 1,2,3,4-tetrahydroanthracene-9,10-dione substituted by hydroxy groups at positions 1, 2, 3 and 8 and a methyl group at position 6. It is isolated from a pleosporalean ascomycete (MF7028), an endophytic fungus from Anthyllis vulneraria and exhibits modest antibacterial activity against a number of bacterial strains. Additionally it exhibits cytotoxicity against HeLa cells. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a member of phenols, a carbotricyclic compound, a secondary alcohol and a member of p-quinones.


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> is an erythromycin cation resulting from the protonation of the tertiary amino group of erythromycin D; the major species at pH 7.3. It is a conjugate acid of erythromycin D . It is also related to or classified as erythromycin cation .


The molecule <smiles>OC(=O)C1=CN(C2CC2)C2=CC(N3CCNC(=O)C3)=C(F)C=C2C1=O</smiles> <smiles>OC(=O)C1=CN(C2CC2)C2=CC(N3CCNC(=O)C3)=C(F)C=C2C1=O</smiles> is metabolite of ciprofloxacin. It has the role of drug metabolite . Its functional parent is ciprofloxacin . It is also related to or classified as quinolone , quinolinemonocarboxylic acid , piperazinone , N-arylpiperazine , cyclopropanes .


The molecule <smiles>OC(=O)\C=C\C=C\C=C\C=C\C=C\CCCCCCCCCCC</smiles> <smiles>OC(=O)\C=C\C=C\C=C\C=C\C=C\CCCCCCCCCCC</smiles> is Docosa-2,4,6,8,10-pentaenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>S(CC=1OC=CC1)C2=NC=CN=C2C</smiles> <smiles>S(CC=1OC=CC1)C2=NC=CN=C2C</smiles> is 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers). It is also related to or classified as aryl sulfide .


The molecule <smiles>O=P([O-])(OCC)NC(C)C</smiles> <smiles>O=P([O-])(OCC)NC(C)C</smiles> is major species at pH 7.3. It is also related to or classified as phosphoramidate ester .


The molecule <smiles>CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> <smiles>CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is 3-[4-[(8R,9R,10R)-6-ethylsulfonyl-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC3=CC=CC=C3F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC3=CC=CC=C3F</smiles> is (5S,6R,9R)-14-acetamido-N-(2-fluorophenyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. 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@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)Cl</smiles> is a pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine and the 5-methyl group has been replaced by methylene. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an organic heterotricyclic compound, an organochlorine compound, a pyrrolizine alkaloid and a tertiary amino compound. It derives from a jacoline.


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O</smiles> is A phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the M(IP)2Cs), and is a product of their catabolism. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is mannosylinositol phosphorylceramide . It is a conjugate acid of mannose-(1D-myo-inositol 1-phosphate)2(3-) . It is also related to or classified as myo-inositol monophosphate derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid. It is a tautomer of a 1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CCN(CC)C1=CC2=[N+](C3=C(C=CC(=C3)N=NC4=CC=C(C=C4)N(C)C)N=C2C=C1)C5=CC=CC=C5.[Cl-]</smiles> is an organic chloride salt. It has a role as a dye. It contains a Janus Green B cation.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is A 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a carboxy group. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is zymosterol . It is a conjugate acid of 4beta-methylzymosterol-4alpha-carboxylate . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N</smiles> is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.


The molecule <smiles>C[C@H](CC(=O)NCCCC[C@@H](CO)NC(C[C@@H](C)[N+]#[C-])=O)[N+]#[C-]</smiles> <smiles>C[C@H](CC(=O)NCCCC[C@@H](CO)NC(C[C@@H](C)[N+]#[C-])=O)[N+]#[C-]</smiles> is major species at pH 7.3. It is also related to or classified as an isonitrile lipopeptide  .


The molecule <smiles>C1(=CC=CC2=C1C(C=3[C@H]([C@H](C(=CC3O2)C)O)C(O)=O)=O)O</smiles> <smiles>C1(=CC=CC2=C1C(C=3[C@H]([C@H](C(=CC3O2)C)O)C(O)=O)=O)O</smiles> is A member of the class of xanthones that is 1,2-dihydro-9H-xanthen-9-one substituted by a carboxy group at position 1R, hydroxy groups at positions 2R and 8, and a methyl group at position 3. It has been isolated from the fungus Paecilomyces variotti. It has the role of fungal metabolite .  It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as monocarboxylic acid , xanthones .


The molecule <smiles>C12=C3C=CC(OC3=CC(=C1C(C[C@H](O2)C=4C=CC(=CC4)OC)=O)OC)(C)C</smiles> <smiles>C12=C3C=CC(OC3=CC(=C1C(C[C@H](O2)C=4C=CC(=CC4)OC)=O)OC)(C)C</smiles> is an extended flavonoid that is 2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one which is substituted by a p-methoxyphenyl group at the 2-pro-S position, a methoxy group at position 5, and two methyl groups at position 8. It has the role of plant metabolite . It is also related to or classified as polyketide  .  It is also related to or classified as flavanones  . It is also related to or classified as organic heterotricyclic compound , aromatic ether , extended flavonoid , aromatic ketone .


The molecule <smiles>C1(=CC=CC=C1OC)C(NS(C2=CC=C(C=C2)C(=O)NC3CC3)(=O)=O)=O</smiles> <smiles>C1(=CC=CC=C1OC)C(NS(C2=CC=C(C=C2)C(=O)NC3CC3)(=O)=O)=O</smiles> is an N-sulfonylcarboxamide resulting from the formal condensation of the sulfonamide nitrogen of p-(cyclopropylaminocarbonyl)benzenesulfonamide with the carboxy group of O-methylsalicylic acid. It is a herbicide safener, used in conjunction with the Bayer herbicide tembotrione. It has the role of herbicide safener . Its functional parent is O-methylsalicylic acid .  It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as cyclopropanes .


The molecule <smiles>COc1c(O)ccc2c1oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1c2=O</smiles> <smiles>COc1c(O)ccc2c1oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1c2=O</smiles> is A C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, a methoxy group at position 5 and a beta-D-glucopyranosyl residue at position 1 via a  C-glycosyl linkage. It has the role of plant metabolite . It is also related to or classified as C-glycosyl compound , polyphenol , aromatic ether , xanthones .


The molecule <smiles>Cl.CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1</smiles> <smiles>Cl.CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1</smiles> is the hydrochloride salt of (S)-cyclopentolate. It is also related to or classified as cyclopentolate hydrochloride , hydrochloride .


The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OCCCCCC(=O)[O-]</smiles> is a dialkyl phosphate anion formed by deprotonation of both the phosphoric and carboxylic acid groups of 6-(O-phosphocholine)hydroxyhexanoic acid. It is a carboxylic acid anion and a dialkyl phosphate anion. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid betaine and a 6-(O-phosphocholine)oxyhexanoate.


The molecule <smiles>C=1(C=C(C=C(C1C(C2=C(C=CC=C2C(O)=O)O)=O)O)C)O</smiles> <smiles>C=1(C=C(C=C(C1C(C2=C(C=CC=C2C(O)=O)O)=O)O)C)O</smiles> is A member of the class of benzophenones that is benzophenone in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups and at position 4 by a methyl group while the other is substituted at positions 2 and 6 by hydroxy and carboxy groups, respectively. It is a secondary metabolite isolated from the fungal species Graphiopsis chlorocephala, Paecilomyces variotii and Pseudopalawania siamensis. It has the role of fungal metabolite . It is also related to or classified as benzoic acids , benzophenones , monocarboxylic acid , resorcinols .