The molecule <smiles>C/C(=C\\CO)/CC[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol.


The molecule <smiles>O=C1C2=C3OC(=CC4=C3C(C[C@H](O4)CC(=O)O)=CC2=CC=C1)C=C(O)CC</smiles> <smiles>O=C1C2=C3OC(=CC4=C3C(C[C@H](O4)CC(=O)O)=CC2=CC=C1)C=C(O)CC</smiles> is Streptoketide A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2]</smiles> <smiles>O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2]</smiles> is A magnesium salt that is the monomagnesium salt of ethylenediaminetetraacetic acid (EDTA). It has the role of chelator . It is also related to or classified as magnesium salt .


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]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O)CO)O)O)CO)CO)O)O</smiles> is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-mannose residues linked sequentially (2->3), (1->4) and (1->2). It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)OC)O)OC)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)OC)O)OC)O)O</smiles> is A disaccharide derivative that is alpha-mannobiose in which the hydroxy group at position 3 of each mannose residue has been substituted by a methyl group. Its functional parent is alpha-mannobiose . It is also related to or classified as disaccharide derivative .


The molecule <smiles>COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO</smiles> <smiles>COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO</smiles> is Genipin. It has the role of uncoupling protein inhibitor . It has the role of antioxidant . It has the role of cross-linking reagent . It has the role of hepatotoxic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCN4CCN(CC4)CCO</smiles> is a member of phenothiazines, a N-alkylpiperazine and an aromatic ketone. It has a role as a dopaminergic antagonist, an antiemetic and a phenothiazine antipsychotic drug.


The molecule <smiles>O(C\C=C(\CCC=C(C)C)/C)C(=O)C(C)C</smiles> <smiles>O(C\C=C(\CCC=C(C)C)/C)C(=O)C(C)C</smiles> is geranyl isobutyrate.  It is also related to or classified as carboxylic ester  . It is also related to or classified as monoterpenoid .


The molecule <smiles>CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A 5,8,11-eicosatrienoic acid in which all three double bonds adopt cis-configuration. It is a conjugate acid of (5Z,8Z,11Z)-icosatrienoate . It is also related to or classified as 5,8,11-eicosatrienoic acid  .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)O)O)O)N(C)C)O</smiles> is an anthracycline that is aklavinone having a 2-deoxy-L-fucosyl-(1->4)-2-deoxy-L-fucosyl-(1->4)-L-rhodosaminyl moiety attached at position 4. It has a role as a metabolite. It is an aminoglycoside, an anthracycline, a trisaccharide derivative, a member of phenols, a polyketide, a methyl ester and a member of p-quinones. It derives from an aklavinone. It is a tautomer of a 2-deoxy-alpha-L-fucosylaclacinomycin S zwitterion.


The molecule <smiles>C1(OC(=O)CC1)CCCCCC</smiles> <smiles>C1(OC(=O)CC1)CCCCCC</smiles> is A gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. It has the role of flavouring agent . It has the role of anticonvulsant . It has the role of food additive . It is also related to or classified as gamma-lactone  . It is also related to or classified as tetrahydrofuranone .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a disaccharide that is L-fucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactopyranoside. It is a glycoside and an alpha-D-galactoside. It derives from a hydride of a L-fucopyranose.


The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(O)(=O)=O)O</smiles> <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(O)(=O)=O)O</smiles> is A N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and stearoyl as the N-acyl group. It has the role of epitope . It is a conjugate acid of 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine(1-) . It is also related to or classified as galactosylceramide sulfate  . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine  .


The molecule <smiles>C=12C(N=CN(C1N=CN2)C)=O</smiles> <smiles>C=12C(N=CN(C1N=CN2)C)=O</smiles> is A methylhypoxanthine that is hypoxanthine with the methyl group at position 3. It is also related to or classified as methylhypoxanthine  .


The molecule <smiles>C[C@@](COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)SC(F)(F)F</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of p-[(trifluoromethyl)sulfanyl]benzoic acid with the amino group of (2S)-2-amino-3-hydroxy-2-methylpropanenitrile in which the hydroxy group has been converted to the corresponding 5-cyano-2-(trifluoromethyl)phenyl ether. A broad-spectrum nematicide, it is used to control gastrointestinal roundworms in sheep and goats. It has a role as an anthelminthic drug and a nematicide. It is a nitrile, an aryl sulfide, an aromatic ether, a member of (trifluoromethyl)benzenes and a secondary carboxamide.


The molecule <smiles>C1(OC(=O)CC1)CCCC</smiles> <smiles>C1(OC(=O)CC1)CCCC</smiles> is A gamma-lactone that is oxolan-2-one substituted by a butyl group at position 5. It is a volatile compound found in peaches, mangoes, beef and ham. It has the role of insect attractant . It has the role of flavouring agent . It has the role of mammalian metabolite . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of fungal metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as volatile organic compound , tetrahydrofuranone .


The molecule <smiles>CC(CCC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)[O-])O)O</smiles> is a thromboxane anion that is the conjugate base of 19-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion and a thromboxane anion. It derives from a carbocyclic thromboxane A2(1-). It is a conjugate base of a 19-hydroxycarbocyclic thromboxane A2.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC\C=C/C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC\C=C/C(O)=O</smiles> is the cis-isomer of 2-hexacosenoic acid. It is also related to or classified as 2-hexacosenoic acid  .


The molecule <smiles>[139La]</smiles> is the stable isotope of lanthanum with relative atomic mass 138.906348, 99.9 atom percent natural abundance and nuclear spin 7/2.


The molecule <smiles>Oc1ccc(Cl)cc1C([O-])=O</smiles> <smiles>Oc1ccc(Cl)cc1C([O-])=O</smiles> is conjugate base of 5-chlorosalicylic acid. It is also related to or classified as chlorobenzoate , hydroxybenzoate .


The molecule <smiles>C=12C(NC=NC1N=CN2C)=O</smiles> <smiles>C=12C(NC=NC1N=CN2C)=O</smiles> is A methylhypoxanthine that is hypoxanthine with the methyl group at position 7. It is also related to or classified as methylhypoxanthine  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O</smiles> is anionic form of dermatan 6'-sulfate arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units; major species at pH 7.3. It is a conjugate base of a dermatan 6'-sulfate.


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](O[C@@H]5OC(C(O)(C(=O)C)C(C5)O)C)[C@@]6(O[C@]7([C@H](C4=C3O)C6)NC8=NCCC8=C7)C</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](O[C@@H]5OC(C(O)(C(=O)C)C(C5)O)C)[C@@]6(O[C@]7([C@H](C4=C3O)C6)NC8=NCCC8=C7)C</smiles> is Isoquinocycline B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C=12C(NC=NC1N(C=N2)C)=O</smiles> <smiles>C=12C(NC=NC1N(C=N2)C)=O</smiles> is A methylhypoxanthine that is hypoxanthine with the methyl group at position 9. It is also related to or classified as methylhypoxanthine  .


The molecule <smiles>C1=C(C(=O)NC(=O)N1)C=O</smiles> is a pyrimidone resulting from the formal oxidation of the alcoholic hydroxy group of 5-hydroxymethyluracil to the corresponding aldehyde. It is a major one-electron photooxidation product of thymine in oligodeoxynucleotides. It has a role as a human metabolite and a mutagen. It is a pyrimidone, an aldehyde and a nucleobase analogue. It derives from a 5-hydroxymethyluracil and a thymine.


The molecule <smiles>OC(/C(=C\N)/C)=O</smiles> <smiles>OC(/C(=C\N)/C)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is methacrylic acid (2-methylacrylic acid) in which the pro-Z hydrogen at the beta position has been replaced by an amino group. Its functional parent is methacrylic acid . It is a conjugate acid of (Z)-3-amino-2-methylacrylate . It is also related to or classified as enamine  . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)O</smiles> <smiles>C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)O</smiles> is A docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19. It has the role of antineoplastic agent . It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of human metabolite . It has the role of Daphnia tenebrosa metabolite . It has the role of algal metabolite . It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate . It is also related to or classified as omega-3 fatty acid , docosahexaenoic acid .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>[O-]C(/C(=C\N)/C)=O</smiles> <smiles>[O-]C(/C(=C\N)/C)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-3-amino-2-methylacrylic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CO[C@H]1CN(CC[C@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F</smiles> is the amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere. It has a role as a serotonergic agonist, an anti-ulcer drug and a gastrointestinal drug. It is a member of piperidines, a member of benzamides, a member of monochlorobenzenes, a substituted aniline, an organofluorine compound and an aromatic ether.


The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)/C(=C/C)/C)O)OC(=O)[C@@H](C)[C@H](C)O)O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O1)C)O)O)CO)O)O)OC(=O)[C@@H](C)CC)OC(=O)[C@@H](C)CC)CO)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a resin glycoside and a pentasaccharide derivative. It derives from a tiglic acid and a jalapinolic acid.


The molecule <smiles>Nc1nc2NC3OC4COP([O-])(=O)OC4C(=O)C3Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NC3OC4COP([O-])(=O)OC4C(=O)C3Nc2c(=O)[nH]1</smiles> is the anion resulting from the removal of the proton from the phosphate group of precursor Z. It is a conjugate acid of precursor Z(2-) . It is also related to or classified as dialkyl phosphate anion .


The molecule <smiles>C1(C(=C(C(C(=C1OC)O)=O)C)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)=O</smiles> <smiles>C1(C(=C(C(C(=C1OC)O)=O)C)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)=O</smiles> is A polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-decaprenyl group at position 6. It has the role of human metabolite . It is a conjugate acid of 3-demethylubiquinone-10(1-) .  It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as polyprenylbenzoquinone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as tetracosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoylglycinate.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A glycotetraosylceramide with an N-octadecanoyl substituent attached to the ceramide nitrogen. It is also related to or classified as N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide  .


The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])NC(=O)CNC(=O)[C@H](CC(=O)[O-])N</smiles> is a peptide anion obtained by deprotonation of the carboxy groups of Asp-Gly-Glu. It is a conjugate base of an Asp-Gly-Glu.


The molecule <smiles>C=1C=C(C=CC1)C([C@H]([NH2+]C)C)=O</smiles> <smiles>C=1C=C(C=CC1)C([C@H]([NH2+]C)C)=O</smiles> is an ammonium ion derivative that is the conjugate acid of (R)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of (R)-methcathinone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H]C(CCCCCCCCCCCCCCCCCCCCCCC)=C([H])C(O)=O</smiles> <smiles>[H]C(CCCCCCCCCCCCCCCCCCCCCCC)=C([H])C(O)=O</smiles> is A hexacosenoic acid with the double bond at the 2-position. It is also related to or classified as hexacosenoic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-36:2). It derives from a linoleic acid.


The molecule <smiles>ON1C(CS)C(C[C@H]1C(=O)NCC(O)=O)c1ccc2OCOc2c1</smiles> <smiles>ON1C(CS)C(C[C@H]1C(=O)NCC(O)=O)c1ccc2OCOc2c1</smiles> is A dipeptide consisting of a modified L-proline residue attached to glycine via a peptide linkage. It is also related to or classified as N-acylglycine  .  It is also related to or classified as dipeptide  . It is also related to or classified as benzodioxoles .


The molecule <smiles>C=1C=C(C=CC1)C([C@@H](NC)C)=O</smiles> <smiles>C=1C=C(C=CC1)C([C@@H](NC)C)=O</smiles> is A 2-methylamino-1-phenylpropan-1-one that has (S)-configuration. It is also related to or classified as 2-methylamino-1-phenylpropan-1-one  .


The molecule <smiles>Nc1nc2NC3OC4COP(O)(=O)OC4C(=O)C3Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NC3OC4COP(O)(=O)OC4C(=O)C3Nc2c(=O)[nH]1</smiles> is A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran-4-one ring which is in turn fused to a pteridine ring system. It is a conjugate acid of precursor Z(1-) . It is also related to or classified as organonitrogen heterocyclic compound , oxacycle , organic heterotetracyclic compound .


The molecule <smiles>CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C</smiles> is a monocarboxylic acid amide that is propanamide substituted by a benzyl and an isopropyl group at the nitrogen atom and two methyl groups at position 2. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical.


The molecule <smiles>CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C=CC(=C3C2=O)O)O)OC)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2, 5 and 8, methoxy group at position 1 and a 2-methylbut-3-en-2-yl group at position 4. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones, a polyphenol and an aromatic ether.


The molecule <smiles>C1=C(CC(C(C1O)O)O)C(=O)O</smiles> <smiles>C1=C(CC(C(C1O)O)O)C(=O)O</smiles> is A cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has the role of bacterial metabolite . It is also related to or classified as cyclohexenecarboxylic acid , hydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C=1C=C(C=CC1)C([C@@H]([NH2+]C)C)=O</smiles> <smiles>C=1C=C(C=CC1)C([C@@H]([NH2+]C)C)=O</smiles> is an ammonium ion derivative that is the conjugate acid of (S)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of (S)-methcathinone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C</smiles> is a labdane diterpenoid that is isolated from the fruits of Vitex rotundifolia. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a labdane diterpenoid, an acetate ester, a member of furans, a tertiary alcohol and a carbobicyclic compound.


The molecule <smiles>N1=CN=C2C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)N5CCCCC5)=C1N</smiles> <smiles>N1=CN=C2C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)N5CCCCC5)=C1N</smiles> is A cyclic adenyl ribonucleotide that is cAMP (cyclic adenosine 3',5'-phosphate) in which the hydrogen at position 8 has been replaced by a piperidin-1-yl group. A selective cAMP-dependent protein kinase A (PKA) activator and cAMP analogue with high selectivity for site A of PKA type I and for site B of PKA type II. It has the role of antineoplastic agent . It has the role of protein kinase A agonist . Its functional parent is 3',5'-cyclic AMP . It is also related to or classified as 3',5'-cyclic purine nucleotide , piperidines , tertiary amino compound , adenyl ribonucleotide .


The molecule <smiles>CCCCCC1=CC(=CC(=C1)O)O</smiles> is a member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. It has a role as a lichen metabolite.


The molecule <smiles>OC(C#N)c1ccccc1</smiles> <smiles>OC(C#N)c1ccccc1</smiles> is A cyanohydrin that is phenylacetonitrile in which one of the methylene hydrogens is replaced by a hydroxy group. It is also related to or classified as cyanohydrin  .


The molecule <smiles>Nc1nc2NC3OC(COP(O)(O)=O)C(O)=C(S)C3Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NC3OC(COP(O)(O)=O)C(O)=C(S)C3Nc2c(=O)[nH]1</smiles> is an organic heterotricyclic compound consisting of a pyran ring fused to a pteridine ring system. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>OC[C@H]1OC(O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A (1->3)-linked D-glucosyl-D-mannose compound with undefined stereochemistry at both anomeric centres. It is also related to or classified as D-glucosyl-D-mannose .


The molecule <smiles>C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O</smiles> is the monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug. It contains a doxycycline.


The molecule <smiles>NCCCC(N)(C(F)F)C(O)=O</smiles> <smiles>NCCCC(N)(C(F)F)C(O)=O</smiles> is A fluoroamino acid that is ornithine substituted by a difluoromethyl group at position 2. It has the role of trypanocidal drug . Its functional parent is ornithine .  It is also related to or classified as alpha-amino acid  . It is also related to or classified as fluoroamino acid .


The molecule <smiles>Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc12</smiles> <smiles>Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc12</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP bearing an additional bromo substituent at position 8 on the adenine ring. An activator of cyclic AMP-dependent protein kinase, but resistant to degradation by cyclic AMP phosphodiesterase. It has the role of antidepressant . It has the role of protein kinase agonist . Its functional parent is 3',5'-cyclic AMP .  It is also related to or classified as organobromine compound  . It is also related to or classified as 3',5'-cyclic purine nucleotide , adenyl ribonucleotide .


The molecule <smiles>O=[Sn]=O</smiles> <smiles>O=[Sn]=O</smiles> is A tin oxide compound consisting of tin(IV) covalently bound to two oxygen atoms. It is also related to or classified as tin oxide .


The molecule <smiles>CCCC(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 3-propylmalic acid. It derives from a benzoin. It is a conjugate base of a 3-propylmalic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide compound having a hexacosanoyl group attached to the nitrogen atom. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is sphinganine . It is also related to or classified as Cer(d44:0)  . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base  . It is also related to or classified as N-acylsphinganine  .


The molecule <smiles>OC(=O)C(F)(F)F</smiles> <smiles>OC(=O)C(F)(F)F</smiles> is A monocarboxylic acid that is the trifluoro derivative of acetic acid. It has the role of reagent . It has the role of human xenobiotic metabolite . Its functional parent is acetic acid . It is a conjugate acid of trifluoroacetate . It is also related to or classified as fluoroalkanoic acid .


The molecule <smiles>CCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-tetradecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-tetradecylglycerone 3-phosphate.


The molecule <smiles>O=C(OCCC(=C[C@@H](C(=O)O)CC=C(C)C)CO)[C@H](C=C(CO)CCO)CC=C(C)C</smiles> <smiles>O=C(OCCC(=C[C@@H](C(=O)O)CC=C(C)C)CO)[C@H](C=C(CO)CCO)CC=C(C)C</smiles> is Sterepinic acid C. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O(C(C=C(CCC=C(C)C)C)OC)C</smiles> <smiles>O(C(C=C(CCC=C(C)C)C)OC)C</smiles> is A monoterpenoid that is the acetal obtained by formal condensation of citral with methanol. Its functional parent is citral . It is also related to or classified as monoterpenoid , acetal , olefinic compound .


The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C</smiles> <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C</smiles> is A methyl glycoside that is beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-Glcp (RhaLac) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is also related to or classified as methyl glycoside , trisaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an N-(1,2-saturated acyl)sphinganine having a tetracosanoyl group attached to the nitrogen atom. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is tetracosanoic acid . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base  . It is also related to or classified as N-(1,2-saturated acyl)sphinganine  .


The molecule <smiles>C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which all of the hydrogens have been replaced by bromines. It has a role as a neurotoxin.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC1=CC=CC2=CC=CC=C21</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC1=CC=CC2=CC=CC=C21</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the phenolic hydroxy group of 1-naphthol. It has the role of bacterial metabolite . Its functional parent is 1-naphthol . Its functional parent is tetradecanoic acid . It is also related to or classified as fatty acid ester  .


The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)NC(=O)C)O[C@@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C</smiles> <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)NC(=O)C)O[C@@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C</smiles> is A methyl glycoside that is beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-GlcpNAc (LacLe(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is also related to or classified as methyl glycoside , trisaccharide derivative .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)O</smiles> is a phosphorothioate oligonucleotide consisting of seven deoxyguanosine, seven deoxycytidine, three deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-C-G-A-G-G-T-C-C-A-T-G-T-C-G-T-A-C-G-C. It has a role as an antigen and an antisense oligonucleotide.


The molecule <smiles>O1C2=C(C=C(O)C3=C2[C@@H]4O[C@@H](C=C[C@@H]4CC3)C)C=CC1(C)C</smiles> <smiles>O1C2=C(C=C(O)C3=C2[C@@H]4O[C@@H](C=C[C@@H]4CC3)C)C=CC1(C)C</smiles> is (-)-euroticin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total with 5 double bonds. It has the role of metabolite . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>Clc1ccc(Cc2ccc(Cl)cc2)cc1</smiles> <smiles>Clc1ccc(Cc2ccc(Cl)cc2)cc1</smiles> is A chlorophenylmethane that is methane in which two of the hydrogens have been replaced by p-chlorophenyl groups. It is also related to or classified as chlorophenylmethane , monochlorobenzenes .


The molecule <smiles>OC(C(C)(C)C)C(COC(=O)C(C)C)C</smiles> <smiles>OC(C(C)(C)C)C(COC(=O)C(C)C)C</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of isobutyric acid with the 1-hydroxy group of 2,4,4-trimethylpentane-1,3-diol. It has the role of plant metabolite . It has the role of human urinary metabolite . Its functional parent is isobutyric acid .  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 volatile organic compound .


The molecule <smiles>[H][C@]12[C@H](Cc3ccccc3)NC(=O)[C@]11[C@H](OC(C)=O)\C=C\[C@@](C)(O)C(=O)[C@@H](C)C\C=C\C1[C@H](O)C(=C)[C@H]2C</smiles> <smiles>[H][C@]12[C@H](Cc3ccccc3)NC(=O)[C@]11[C@H](OC(C)=O)\C=C\[C@@](C)(O)C(=O)[C@@H](C)C\C=C\C1[C@H](O)C(=C)[C@H]2C</smiles> is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has the role of mycotoxin . It has the role of antineoplastic agent . It has the role of DNA synthesis inhibitor . It has the role of actin polymerisation inhibitor . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as alkaloid  .   It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as cytochalasin , organic heterotricyclic compound , cyclic ketone , gamma-lactam .


The molecule <smiles>C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F</smiles> is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antimicrobial agent, a hepatotoxic agent, a topoisomerase IV inhibitor, a DNA synthesis inhibitor and an antibacterial drug. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an azabicycloalkane, a tertiary amino compound, a primary amino compound, a quinolone antibiotic, a fluoroquinolone antibiotic and a difluorobenzene. It is a conjugate base of a trovafloxacin(1+).


The molecule <smiles>OC=1C(=CC=CC1)C(=O)C</smiles> <smiles>OC=1C(=CC=CC1)C(=O)C</smiles> is A monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho to the acetyl group has been replaced by a hydroxy group. It has the role of flavouring agent .  It is also related to or classified as phenols  . It is also related to or classified as monohydroxyacetophenone .


The molecule <smiles>C(=C(CCC=C(C)C)C)C=O</smiles> <smiles>C(=C(CCC=C(C)C)C)C=O</smiles> is an enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange. It has the role of insecticide . It has the role of metabolite . It has the role of flavouring agent . It has the role of fragrance . It has the role of EC 1.2.3.1 (aldehyde oxidase) inhibitor . It is also related to or classified as mixture .


The molecule <smiles>C[NH+](CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C</smiles> is an organic cation obtained by protonation of the tertiary amino group of Ro 48-8071. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a Ro 48-8071.


The molecule <smiles>OCCC(=C(CC)[H])[H]</smiles> <smiles>OCCC(=C(CC)[H])[H]</smiles> is A primary alcohol that is hex-3-ene substituted by a hydroxy group at position 1. It has the role of plant metabolite .  It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as volatile organic compound , alkenyl alcohol .


The molecule <smiles>COC(=O)C(O)C(C(C)C)C(O)=O</smiles> <smiles>COC(=O)C(O)C(C(C)C)C(O)=O</smiles> is A succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. Its functional parent is succinic acid . It is a conjugate acid of 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>C(C(=N)C(=O)[O-])C(=O)[O-]</smiles> is dicarboxylate anion arising from deprotonation of both carboxylic acid groups of iminoaspartic acid. It is a dicarboxylic acid dianion and a C4-dicarboxylate. It is a conjugate base of an iminoaspartic acid and an iminoaspartate(1-).


The molecule <smiles>C(=C1C[N@+]2(C)[C@@](CC1)(CCCC2)[H])(C3=CC=CS3)C4=CC=CS4</smiles> <smiles>C(=C1C[N@+]2(C)[C@@](CC1)(CCCC2)[H])(C3=CC=CS3)C4=CC=CS4</smiles> is A member of the class of quinolizines that is trans-5-methyloctahydro-2H-quinolizinium which is substituted by a di(thiophen-2-yl)methylidene group at position 3. Its bromide salt is used as an antispasmodic drug. It has the role of muscarinic antagonist . It has the role of anti-ulcer drug . It has the role of antispasmodic drug .  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as thiophenes , quinolizines .


The molecule <smiles>CC(C=O)OC(=O)C</smiles> is an aldehyde that is propanal substituted by an acetoxy group at position 2. It has a role as a metabolite. It is an aldehyde and an acetate ester.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N)O</smiles> is a dipeptide composed of L-aspartic acid and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-tyrosine.


The molecule <smiles>O=C(O)[C@H](C=C(CO)CCO)CC=C(C)C</smiles> <smiles>O=C(O)[C@H](C=C(CO)CCO)CC=C(C)C</smiles> is Sterepinic acid A. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>FC(F)(C(=O)NCC(O)=O)F</smiles> <smiles>FC(F)(C(=O)NCC(O)=O)F</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of trifluoroacetic acid.  It is also related to or classified as N-acylglycine  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as trifluoroacetamide .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2,6-dichlorobenzoic acid with the amino group of [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylamine. A fungicide used for the control of a range of diseases including downy mildew and blight. It has a role as an antifungal agrochemical. It is a member of benzamides, an organofluorine compound, a monochloropyridine, a dichlorobenzene and a benzamide fungicide.


The molecule <smiles>COc1cc2CCN[C@@H](Cc3ccc(O)c(O)c3)c2cc1O</smiles> <smiles>COc1cc2CCN[C@@H](Cc3ccc(O)c(O)c3)c2cc1O</smiles> is (S)-6-O-methylnorlaudanosoline. Its functional parent is (S)-norlaudanosoline . It is also related to or classified as aromatic ether .


The molecule <smiles>CCOP(=O)OCC</smiles> <smiles>CCOP(=O)OCC</smiles> is A phosphonic ester that is the diethyl ester of phosphonic acid. It is also related to or classified as phosphonic ester .


The molecule <smiles>[H]C(CCCCCCCCCCCCCCC=C)=O</smiles> <smiles>[H]C(CCCCCCCCCCCCCCC=C)=O</smiles> is A monounsaturated fatty aldehyde that is heptadecanal carrying a double bond at position 16. It has the role of plant metabolite . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as monounsaturated fatty aldehyde .


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is the (S)-enantiomer of 12-HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12(S)-HPETE(1-). It is an enantiomer of a 12(R)-HPETE.


The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is an anthracycline that is the 4'-epi-isomer of doxorubicin. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . Its functional parent is doxorubicin . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .      It is also related to or classified as anthracycline  . It is also related to or classified as p-quinones , deoxy hexoside , aminoglycoside , anthracycline antibiotic , monosaccharide derivative .


The molecule <smiles>N[SiH3]</smiles> <smiles>N[SiH3]</smiles> is an N-silyl compound that is silane in which a hydrogen is substituted by an amino group. It is also related to or classified as N-silyl compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-pentacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.


The molecule <smiles>CC(O)(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@]5([H])C[C@@H]7O[C@]47[C@@H]2O</smiles> <smiles>CC(O)(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@]5([H])C[C@@H]7O[C@]47[C@@H]2O</smiles> is A tetracyclic diterpenoid that is isolated from Tripterygium wilfordii and exhibits anti-inflammatory properties. It has the role of plant metabolite . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as tetracyclic diterpenoid .


The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)OC)NC(=O)C)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C</smiles> <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)OC)NC(=O)C)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C</smiles> is A methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is also related to or classified as methyl glycoside , trisaccharide derivative .


The molecule <smiles>O1C2=C(C=C(O)C3=C2[C@H]4O[C@H](C=C[C@H]4CC3)C)C=CC1(C)C</smiles> <smiles>O1C2=C(C=C(O)C3=C2[C@H]4O[C@H](C=C[C@H]4CC3)C)C=CC1(C)C</smiles> is (+)-euroticin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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)CC(C4=CC=CC=C4)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-phenylpropionic acid. It derives from a 3-hydroxy-3-phenylpropionic acid. It is a conjugate base of a 3-hydroxy-3-phenylpropionyl-CoA(4-).


The molecule <smiles>CCC(N)=O</smiles> <smiles>CCC(N)=O</smiles> is A  monocarboxylic acid amide obtained by the formal condensation of propionic acid with ammonia. Its functional parent is propionic acid . It is also related to or classified as primary fatty amide  . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C</smiles> <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C</smiles> is A methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-Glcp (LacLe(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is also related to or classified as methyl glycoside , trisaccharide derivative .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)OC[C@H]([C@@H]([C@@H]([C@H](CO)NC(=O)C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)OC5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)OC6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)NC(=O)C)NC(=O)C)O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached via a (1->3)-linkage and a L-Fuc residue attached via a (1->6)-linkage.


The molecule <smiles>O=C(O[C@H](CC(=O)OC)C)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)C)CO)C</smiles> <smiles>O=C(O[C@H](CC(=O)OC)C)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)C)CO)C</smiles> is Talapolyester D. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A six-membered glucosamine oligosaccharide consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by a (1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>[C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=COC=C5)OC([C@H](CCC6=NC=CC=C6C(OC[C@@]3(O4)C)=O)C)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O</smiles> <smiles>[C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=COC=C5)OC([C@H](CCC6=NC=CC=C6C(OC[C@@]3(O4)C)=O)C)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C41H47NO19 originally isolated from the roots of Tripterygium wilfordii. It has the role of plant metabolite .    It is also related to or classified as acetate ester  . It is also related to or classified as furans , pyridine alkaloid , organic heteropentacyclic compound , macrocyclic lactone , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>Nc1cccc2c(N)cccc12</smiles> <smiles>Nc1cccc2c(N)cccc12</smiles> is A naphthalenediamine compound having amino substituents in the 1- and 5-positions. It has the role of carcinogenic agent . It is also related to or classified as naphthalenediamine .


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


The molecule <smiles>CC1=CC(=CC(=C1O)C(=O)O)/C(=C/2\\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)O</smiles> is a member of the class of benzoic acids that is 2-hydroxy-3-methyl-5-[(2-sulfophenyl)methyl]benzoic acid in which both of the benzylic hydrogens are replaced by a 3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene group. The trisodium salt is the biological stain 'chromoxane cyanin R'. It has a role as a histological dye. It is a monohydroxybenzoic acid, an arenesulfonic acid and a member of quinomethanes. It is a conjugate acid of a chromoxane cyanin R(3-).


The molecule <smiles>OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> <smiles>OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 5 and 6. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate .


The molecule <smiles>CC(=O)C1CCCCNC1=O</smiles> is a member of the class of caprolactams that is epsilon-caprolactam which carries an acetyl group at position 3. It derives from an epsilon-caprolactam.


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


The molecule <smiles>C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)([O-])[O-])=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O</smiles> <smiles>C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)([O-])[O-])=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O</smiles> is A steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of prednisolone phosphate. It is also related to or classified as steroid phosphate oxoanion .


The molecule <smiles>O1[C@@]23[C@]4(O[C@H]4C[C@@]5([C@@]2(CCC6=C5COC6=O)C)[H])[C@H](O)[C@@]([C@H](O)[C@H]13)(C(C)C)O</smiles> <smiles>O1[C@@]23[C@]4(O[C@H]4C[C@@]5([C@@]2(CCC6=C5COC6=O)C)[H])[C@H](O)[C@@]([C@H](O)[C@H]13)(C(C)C)O</smiles> is an abietane diterpenoid with formula C20H26O7, originally isolated from Tripterygium wilfordii. It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as epoxide  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as triol , abietane diterpenoid .


The molecule <smiles>CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O</smiles> <smiles>CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O</smiles> is an amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. Its functional parent is alpha-D-mannose . It is also related to or classified as amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (15Z)-tetracosenoyl respectively. It is a phosphatidylcholine 38:1 and a tetradecanoate ester. It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(O)=O</smiles> is an EET obtained by formal epoxidation of the 8,9-double bond of arachidonic acid. It has the role of mouse metabolite . It is a conjugate acid of 8,9-EET(1-) . It is also related to or classified as EET .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1</smiles> is 4-hydroxyphenylacetyl-CoA. It has the role of mouse metabolite . Its functional parent is phenylacetyl-CoA . Its functional parent is 4-hydroxyphenylacetic acid . It is also related to or classified as phenylacetyl-CoAs .


The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O</smiles> <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O</smiles> is an anthracycline cation that is the conjugate acid of daunorubicin, arising from protonation of the amino group. It is a conjugate acid of daunorubicin . It is also related to or classified as anthracycline cation .


The molecule <smiles>C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)(O)O)=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O</smiles> <smiles>C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)(O)O)=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O</smiles> is A synthetic glucocorticoid resulting from the formal condensation of the 21-hydroxy group of prednisolone with one of the hydroxy groups of phosphoric acid. It is a prodrug for prednisolone that is activated in vivo by phosphatases. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of glucocorticoid receptor agonist . It has the role of anti-inflammatory agent . Its functional parent is prednisolone . It is a conjugate acid of prednisolone phosphate(2-) . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 20-oxo steroid , steroid phosphate .


The molecule <smiles>C[C@H](CCC(C(C)C=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite.


The molecule <smiles>S1C(=N[C@@H](C1)C(=O)O)C(=O)C=2C3=C(C=CC=C3)NC2</smiles> <smiles>S1C(=N[C@@H](C1)C(=O)O)C(=O)C=2C3=C(C=CC=C3)NC2</smiles> is Indolokine A4. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>S1C=NC=C1C(N)=O</smiles> <smiles>S1C=NC=C1C(N)=O</smiles> is A 1,3-thiazole in which the only substituent is an aminocarbonyl group at position 5. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)C[NH3+])O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)OC)NC(=O)C)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)C[NH3+])O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)OC)NC(=O)C)O</smiles> is A methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate, the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosaminyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. Its functional parent is beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc . It is also related to or classified as methyl glycoside .


The molecule <smiles>[Ni++].[O-]S([O-])(=O)=O</smiles> <smiles>[Ni++].[O-]S([O-])(=O)=O</smiles> is A metal sulfate having nickel(2+) as the metal ion. It has the role of allergen . It is also related to or classified as metal sulfate .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4' and 6' and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of chalcones, a benzenetriol and a member of guaiacols. It derives from a trans-chalcone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexacosanoic (cerotic) acid.. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is hexacosanoic acid . It is a conjugate acid of hexacosanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as very long-chain fatty acyl-CoA .


The molecule <smiles>[H][C@]12CC3(C=CC(=O)C=C3)c3c(OC)c(OC)cc(CCN1C)c23</smiles> <smiles>[H][C@]12CC3(C=CC(=O)C=C3)c3c(OC)c(OC)cc(CCN1C)c23</smiles> is an  isoquinoline alkaloid isolated from Berberis coletioides. It has the role of plant metabolite . It is also related to or classified as isoquinoline alkaloid , isoquinolines , aromatic ether , organic heterotetracyclic compound , cyclic ketone .


The molecule <smiles>OC(=O)c1cc(Cl)ccc1O</smiles> <smiles>OC(=O)c1cc(Cl)ccc1O</smiles> is A monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine. Its functional parent is benzoic acid . It is a conjugate acid of 5-chlorosalicylate . It is also related to or classified as chlorobenzoic acid , monohydroxybenzoic acid , monochlorobenzenes .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)C[NH3+])O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OC)NC(=O)C)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)C[NH3+])O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OC)NC(=O)C)O</smiles> is A methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. Its functional parent is beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc . It is also related to or classified as methyl glycoside .


The molecule <smiles>O=C(OCC(=C[C@@H](C(=O)O)CC=C(C)C)CCO)[C@H](C=C(CO)CCO)CC=C(C)C</smiles> <smiles>O=C(OCC(=C[C@@H](C(=O)O)CC=C(C)C)CCO)[C@H](C=C(CO)CCO)CC=C(C)C</smiles> is Sterepinic acid B. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O=C/1N(O)C(=O)C(CC2=CC=CC=C2)=N\C1=C(\O)/C3=CC=CC=C3</smiles> <smiles>O=C/1N(O)C(=O)C(CC2=CC=CC=C2)=N\C1=C(\O)/C3=CC=CC=C3</smiles> is (5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]pyrazine-2,6-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a cardenolide glycoside consisting of digitoxigenin having a beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranosyl moiety attached at the 3-position. It derives from a digitoxigenin.


The molecule <smiles>C1([C@@H]2CC(NCCCN(CCCCN2)C(C3=CC=CC=C3)=O)=O)=CC=CC=C1</smiles> <smiles>C1([C@@H]2CC(NCCCN(CCCCN2)C(C3=CC=CC=C3)=O)=O)=CC=CC=C1</smiles> is A cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a benzoyl group.  It is also related to or classified as lactam  . It is also related to or classified as benzamides , spermidine alkaloid , azamacrocycle .


The molecule <smiles>[H][N+]([H])([H])[H]</smiles> <smiles>[H][N+]([H])([H])[H]</smiles> is an onium cation obtained by protonation of ammonia. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of ammonia . It is also related to or classified as nitrogen hydride , onium cation , monovalent inorganic cation .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)OCCC[NH3+])NC(=O)C)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)OCCC[NH3+])NC(=O)C)O</smiles> is A glycoside that is beta-D-Gal-(1->4)-[beta-D-GalA(-)-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. Its functional parent is beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc . It is also related to or classified as glycoside  .


The molecule <smiles>S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)C(=O)/C(=C/C4=C(O)C(OC)=C(OC)C=C4)/N(C2=O)C)C</smiles> <smiles>S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)C(=O)/C(=C/C4=C(O)C(OC)=C(OC)C=C4)/N(C2=O)C)C</smiles> is Peniciadametizine B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C([C@@H]1C(C(C([C@H](O1)OP(=O)(O)O)O)O)O)O</smiles> is any hexose-1-phosphate which has D configuration at position 5 and alpha-configuration at the anomeric centre. It is a conjugate acid of an alpha-D-hexose 1-phosphate(2-).


The molecule <smiles>CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)C(N)=O</smiles> <smiles>CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)C(N)=O</smiles> is A substituted L-phenylalanyl-L-phenylalaninamide dipeptide. It is a potent inhibitor of protein tyrosine phosphatase. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor .  It is also related to or classified as dipeptide  . It is also related to or classified as amino acid amide .


The molecule <smiles>O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(OC)=C(O)C5)C)C)C)C</smiles> <smiles>O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(OC)=C(O)C5)C)C)C)C</smiles> is A pentacyclic triterpenoid with formula C30H40O5, originally isolated from Tripterygium doianum. It has the role of plant metabolite .   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 monocarboxylic acid , pentacyclic triterpenoid , aromatic ether , cyclic terpene ketone .


The molecule <smiles>[C@@H]12[C@@H](O1)[C@H]3[N+](C)([C@@H]2C[C@H](C3)OC(=O)[C@@H](C4=CC=CC=C4)CO)CCCC</smiles> <smiles>[C@@H]12[C@@H](O1)[C@H]3[N+](C)([C@@H]2C[C@H](C3)OC(=O)[C@@H](C4=CC=CC=C4)CO)CCCC</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (2R,4S,5S,7s)-9-butyl-7-hydroxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. It has the role of muscarinic antagonist . It has the role of antispasmodic drug . It is also related to or classified as epoxide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as tropane alkaloid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of linoleic acid. It has a role as an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 18:2. It derives from a linoleic acid.


The molecule <smiles>Cl[C@]12C(OC)=C[C@]3(C(=O)OC)C([C@@]1(O)C(C4=C[C@H](O)[C@H]5[C@@]([C@@H]4OC(=O)C6=C(O)C=C(C)C=C6O)(O5)CC=C(C)C)=C[C@]2(C3)C)=O</smiles> <smiles>Cl[C@]12C(OC)=C[C@]3(C(=O)OC)C([C@@]1(O)C(C4=C[C@H](O)[C@H]5[C@@]([C@@H]4OC(=O)C6=C(O)C=C(C)C=C6O)(O5)CC=C(C)C)=C[C@]2(C3)C)=O</smiles> is Chloropupukeananin. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[NH3+]CCCS([O-])(=O)=O</smiles> <smiles>[NH3+]CCCS([O-])(=O)=O</smiles> is zwitterionic form of 3-aminopropanesulfonic acid arising from transfer of a proton from the sulfo to the amino group; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexacosanoyl-CoA; the major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain acyl-CoA(4-)  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is triacontanoic acid having four double bonds located at positions 15, 18, 21 and 24 (the 15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and a triacontatetraenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoate.


The molecule <smiles>O=C(OCCCCCCCCCCC)C1=C(NC(=O)C)C=CC(=C1)O</smiles> <smiles>O=C(OCCCCCCCCCCC)C1=C(NC(=O)C)C=CC(=C1)O</smiles> is Anthocidin D. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O(C=1C2=C(C3(C(CC2)C(=C(CC3)C(O)=O)C)C)C=CC1C(C)C)C</smiles> <smiles>O(C=1C2=C(C3(C(CC2)C(=C(CC3)C(O)=O)C)C)C=CC1C(C)C)C</smiles> is A tricyclic diterpenoid with formula C21H28O3, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as monomethoxybenzene , alpha,beta-unsaturated monocarboxylic acid , tricyclic diterpenoid .


The molecule <smiles>NCCCS(O)(=O)=O</smiles> <smiles>NCCCS(O)(=O)=O</smiles> is an amino sulfonic acid that is the 3-amino derivative of propanesulfonic acid. It has the role of anticonvulsant . It has the role of GABA agonist . It has the role of nootropic agent . It has the role of anti-inflammatory agent . It has the role of algal metabolite . It is also related to or classified as amino sulfonic acid .


The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O</smiles> is a keto-D-gluconate that is the conjugate base of 2-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a keto-D-gluconate. It derives from a D-gluconate. It is a conjugate base of a 2-dehydro-D-gluconic acid.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-tetraphosphate compound having a 5'-adenosyl residue at the P(1)-position and a 5'-guanosyl residue at the P(4)-position. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as purine ribonucleoside 5'-tetraphosphate , adenosine 5'-phosphate , guanosine 5'-phosphate .


The molecule <smiles>CP(=O)(CC[C@H](C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of (2R)-glufosinate. It is a conjugate acid of a (2R)-glufosinate zwitterion(1-). It is an enantiomer of a glufosinate-P zwitterion. It is a tautomer of a (2R)-glufosinate.


The molecule <smiles>C1C(N2C1CC(C2C(O)=O)SCCN)=O</smiles> <smiles>C1C(N2C1CC(C2C(O)=O)SCCN)=O</smiles> is A beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carrying an additional (2-aminoethyl)sulfanyl substituent at position 3. An intermediate in the biosynthesis of carbapenem. It has the role of bacterial metabolite .    It is also related to or classified as beta-lactam  . It is also related to or classified as aliphatic sulfide , monocarboxylic acid , organic heterobicyclic compound , primary amino compound .


The molecule <smiles>C(CC#C/C=C/C(=O)O)/C=C/CO</smiles> is a polyunsaturated fatty acid that is deca-2,8-dien-4-ynoic acid substituted at position 10 by a hydroxy group (the 2E,8E-geoisomer) It has a role as a metabolite. It is a straight-chain fatty acid, a medium-chain fatty acid, an acetylenic fatty acid and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C([C@@H]4CC3)=O)C)(CC[C@@H]2O[C@@H]1C(O)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C([C@@H]4CC3)=O)C)(CC[C@@H]2O[C@@H]1C(O)(C)C)C</smiles> is Penerpene H. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O(C=1[N+](=NC=C(C1)N)C2=CC=CC=C2)C</smiles> <smiles>O(C=1[N+](=NC=C(C1)N)C2=CC=CC=C2)C</smiles> is A pyridazinium ion that is pyridazin-1-ium which is substituted by a phenyl, amino and methoxy groups at positions 1, 4 and 6, respectively. It has the role of antihypotensive agent . It has the role of sympathomimetic agent . It has the role of adrenergic uptake inhibitor . It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor .   It is also related to or classified as primary arylamine  . It is also related to or classified as pyridazinium ion , aromatic ether .


The molecule <smiles>O1C(OC=2C3=C(OC(C=C3)(C)C)C=CC2CCC(=O)C4=CC=CC=C4)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC=2C3=C(OC(C=C3)(C)C)C=CC2CCC(=O)C4=CC=CC=C4)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-{[2,2-dimethyl-6-(3-oxo-3-phenylpropyl)-2H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@@H](O)[C@H](O[C@@H](O)[C@@H]3O)CO)CO</smiles> <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@@H](O)[C@H](O[C@@H](O)[C@@H]3O)CO)CO</smiles> is A beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta- configuration. Its functional parent is beta-D-Galp-(1->4)-alpha-D-Galp . Its functional parent is alpha-D-Galp-(1->3)-beta-D-Galp . It is also related to or classified as beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp  .


The molecule <smiles>[O-]C(=O)c1ccccc1NC=O</smiles> <smiles>[O-]C(=O)c1ccccc1NC=O</smiles> is an amidobenzoate consisting of anthranilate carrying an N-formyl group. It has the role of human metabolite . Its functional parent is anthranilate . It is also related to or classified as amidobenzoate .


The molecule <smiles>CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O</smiles> is a member of the class of adenosines that is adenosine in which the hydroxy group at position 2' is replaced by a methoxy group. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of adenosines and an ether. It derives from an adenosine.


The molecule <smiles>COc1ccc(O)c2c1oc1ccc(O)cc1c2=O</smiles> <smiles>COc1ccc(O)c2c1oc1ccc(O)cc1c2=O</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by hydroxy groups at positions 1 and 7, a methoxy group at position 4 and an oxo group at position 9. It has been isolated from the stems of Cratoxylum cochinchinense. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , xanthones .


The molecule <smiles>CN(C)CCCNC(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> <smiles>CN(C)CCCNC(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2S,3S,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O1C2=C(C(=O)C=C1C=3C(OC)=CC=CC3O)C(O)=CC(O)=C2OC</smiles> <smiles>O1C2=C(C(=O)C=C1C=3C(OC)=CC=CC3O)C(O)=CC(O)=C2OC</smiles> is 5,7,2'-Trihydroxy-8,6'-dimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CC[C@H](O)[C@@](C)(COC(C)=O)[C@H]4C=O)C(OC(=O)[C@]3(C1)C(=O)C2=C)C(C)=O</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CC[C@H](O)[C@@](C)(COC(C)=O)[C@H]4C=O)C(OC(=O)[C@]3(C1)C(=O)C2=C)C(C)=O</smiles> is 3-acetyltrichorabdal C. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>C(=O)(N)OP(=O)(O)O</smiles> is a one-carbon compound and an acyl monophosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a carbamoyl phosphate(2-).


The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> <smiles>[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> is evonine. It is also related to or classified as pyridine alkaloid , pyridine alkaloid fundamental parent .


The molecule <smiles>CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1</smiles> <smiles>CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1</smiles> is pibenzimol. It has the role of anthelminthic drug . It has the role of fluorochrome . It is also related to or classified as bibenzimidazole , N-methylpiperazine .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)COP(=O)(O)O</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)COP(=O)(O)O</smiles> is A disaccharide phosphate consisting of 6-phospho-alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as disaccharide phosphate .


The molecule <smiles>COCCOCCC(=O)O</smiles> is a monocarboxylic acid that is propanoic acid substituted at C-3 by a 2-methoxyethoxy group. It has a role as a metabolite. It is a monocarboxylic acid and an ether.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)O)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.


The molecule <smiles>CC1=C(NC(=O)N=C1)OC</smiles> is a methylthymine in which the methyl group is located at the O4-position. It has a role as a human metabolite. It is an aromatic ether and a methylthymine.


The molecule <smiles>ClCC(Cl)Cl</smiles> <smiles>ClCC(Cl)Cl</smiles> is A member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1 and 2. It is also related to or classified as chloroethanes .


The molecule <smiles>C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-42530. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-oleoyltaurine; major species at pH 7.3. It is a conjugate base of a N-oleoyltaurine.


The molecule <smiles>O(CC(CCCCCC)CCCC)S(O)(=O)=O</smiles> <smiles>O(CC(CCCCCC)CCCC)S(O)(=O)=O</smiles> is an alkyl sulfate that is the mono(2-butyloctyl) ester of sulfuric acid. It has the role of surfactant . Its functional parent is 2-butyl-1-octanol . It is a conjugate acid of 2-butyloctyl sulfate . It is also related to or classified as alkyl sulfate .


The molecule <smiles>CN1CC(=O)NC1=O</smiles> <smiles>CN1CC(=O)NC1=O</smiles> is A imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. It has the role of bacterial metabolite . Its functional parent is hydantoin . It is also related to or classified as imidazolidine-2,4-dione .


The molecule <smiles>CN(C)CCCNC(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> <smiles>CN(C)CCCNC(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2R,3R,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)CO)C5OCC(O)(C5O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)CO)C5OCC(O)(C5O)CO</smiles> is Formononetin 7-O-apiosyl-(1->2)-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CC[C@H](O)C2(C)C)[C@](C)(O)C4</smiles> <smiles>[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CC[C@H](O)C2(C)C)[C@](C)(O)C4</smiles> is entkaurane-3beta,16beta-diol. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])[O-]</smiles> is a flavonoid oxoanion that is a tetraanionic form of quercetin 3,3',7-trissulfate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3',7-trissulfate(3-).


The molecule <smiles>O=C1O[C@H](C(=O)NC[C@@H](O)C[C@H](O)[C@H](O)CCC(=CC=CC(CCCC(CCCC[C@H](C[C@@H]1C)C)=O)CC)COC)CCC</smiles> <smiles>O=C1O[C@H](C(=O)NC[C@@H](O)C[C@H](O)[C@H](O)CCC(=CC=CC(CCCC(CCCC[C@H](C[C@@H]1C)C)=O)CC)COC)CCC</smiles> is Myxovirescin A1. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C(CON=C(N)N)[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-homoserine substituted at oxygen with a guanidino (carbamimidamido) group. Although structurally related to L-arginine, it is non-proteinogenic. It has a role as a phytogenic insecticide and a plant metabolite. It derives from a L-homoserine. It is a conjugate base of a L-canavanine(1+). It is a tautomer of a L-canavanine zwitterion.


The molecule <smiles>CCCNC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> <smiles>CCCNC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is 1-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-1-methyl-3-propylurea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCC(CCC)C(=O)O</smiles> is a branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem. It has a role as an anticonvulsant, a GABA agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, a teratogenic agent, a psychotropic drug, a neuroprotective agent and an antimanic drug. It is a branched-chain saturated fatty acid and a branched-chain fatty acid. It derives from a valeric acid. It is a conjugate acid of a valproate.


The molecule <smiles>CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC</smiles> is a phosphatidylglycerol in which the phosphatidyl acyl groups are both lauroyl. It is a phosphatidylglycerol and a dodecanoate ester. It derives from a dodecanoic acid.


The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O</smiles> <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 4. It has been isolated from the stems of Cratoxylum cochinchinense. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as xanthones .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(OC)C2)=O)CO</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(OC)C2)=O)CO</smiles> is 5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-galactoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](OC5OC(C(NC)C(C5O)OC6OCC(O)C(C6O)O)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)NCC(=O)O</smiles> <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](OC5OC(C(NC)C(C5O)OC6OCC(O)C(C6O)O)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)NCC(=O)O</smiles> is Pradimicin D. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22[C@H](O)CC[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O</smiles> <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22[C@H](O)CC[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O</smiles> is Xerophilusin H. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>CC1=CC(=C(C=C1Br)[C@@]2(CC[C@H]3[C@@]2(C3)C)C)O</smiles> is a sesquiterpenoid isolated from Laurencia intermedia and Aplysia kurodai and has been found to exhibit antibacterial activity, It has a role as a metabolite, an apoptosis inducer, an antibacterial agent and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a sesquiterpenoid, a member of phenols and an organobromine compound.


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)S(=O)(=O)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)S(=O)(=O)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-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>B1(O[B-]2(OB(O[B-](O1)(O2)O)O)O)O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+]</smiles> is a hydrate that is the decahydrate form of disodium tetraborate. It has a role as a protective agent. It is a hydrate, an inorganic sodium salt, a tetraborate(2-) and a boron molecular entity. It contains a disodium tetraborate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate). It derives from a hexadecanoic acid.


The molecule <smiles>CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC([O-])=O</smiles> is conjugate base of (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has the role of human metabolite . It is also related to or classified as ethanediol derivative  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC1=C(C(=CC=C1)C)N(CCOC)C(=O)C(=O)O</smiles> is a monocarboxylic acid that is oxoacetic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is a monocarboxylic acid, an aromatic amide and an ether.


The molecule <smiles>CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O</smiles> <smiles>CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3, 6 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antitumour activity. It has the role of antineoplastic agent . It has the role of protein kinase inhibitor . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as xanthones .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Laricitrin 3-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12CCC(C)(C)[C@@]3([H])[C@H](O)OC[C@@]13[C@]1([H])[C@H](O)C[C@@H]3C[C@@]1(C(=O)O2)C(=O)C3=C</smiles> <smiles>[H][C@]12CCC(C)(C)[C@@]3([H])[C@H](O)OC[C@@]13[C@]1([H])[C@H](O)C[C@@H]3C[C@@]1(C(=O)O2)C(=O)C3=C</smiles> is Nodosin. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O</smiles> is an anthocyanin cation that is pelargonidin in which the hydroxy group at position 3 is substituted by a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl group and the hydroxy group at position 5 is substituted by a 4,6-bis-O-(carboxyacetyl)-beta-D-glucopyranosyl group. It has a role as a plant metabolite. It derives from a pelargonidin.


The molecule <smiles>CC(Cl)(Cl)Cl</smiles> <smiles>CC(Cl)(Cl)Cl</smiles> is A member of the class of chloroethanes carrying three chloro substituents at position 1. It has the role of polar solvent . It is also related to or classified as chloroethanes .


The molecule <smiles>CC1=C2[C@H](C(=O)[C@]3([C@H]([C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)[C@@]7(CO[C@@H]7[C@H]([C@@H]3O)O)OC(=O)C)C)OC(=O)C</smiles> is a taxane diterpenoid that consists of paclitaxel bearing an additional hydroxy substituent at the 6alpha-position. It has a role as an antineoplastic agent. It is a taxane diterpenoid and a tetracyclic diterpenoid. It derives from a paclitaxel.


The molecule <smiles>COC1=C(CC=C(C)C)C2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O</smiles> <smiles>COC1=C(CC=C(C)C)C2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. It has the role of antioxidant . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , xanthones .


The molecule <smiles>C(C#N)[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine.


The molecule <smiles>C(=O)([C@@H](N)C)N1[C@H](C(=O)NCC(=O)O)CCC1</smiles> <smiles>C(=O)([C@@H](N)C)N1[C@H](C(=O)NCC(=O)O)CCC1</smiles> is A tripeptide composed of L-alanine, L-proline and glycine joined in sequence by peptide linkages. It is also related to or classified as tripeptide  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide comprising beta-D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an antigen.


The molecule <smiles>O=C1C=2C3=C(C(O)=CC(=C3C(OCC=C(C)C)=CC2O)C)C(C1(O)O)=O</smiles> <smiles>O=C1C=2C3=C(C(O)=CC(=C3C(OCC=C(C)C)=CC2O)C)C(C1(O)O)=O</smiles> is Roubetaelianone A. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .


The molecule <smiles>S([C@]1(NC(=O)[C@@](OC)(CC=2C3=C(C=CC=C3)NC2)NC1=O)CO)C</smiles> <smiles>S([C@]1(NC(=O)[C@@](OC)(CC=2C3=C(C=CC=C3)NC2)NC1=O)CO)C</smiles> is Chetocochliodin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC([O-])=O</smiles> is conjugate base of (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has the role of human metabolite . It is also related to or classified as epoxide  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> <smiles>CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2R,3S,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O1C(CCCC(=O)C=CC1=O)C(=O)C</smiles> <smiles>O1C(CCCC(=O)C=CC1=O)C(=O)C</smiles> is (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]45CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@]21CC[C@]11C(=O)[C@]23C[C@@]1([H])CC[C@@]2([H])[C@]12CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)[C@@]3(O)OC2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]45CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@]21CC[C@]11C(=O)[C@]23C[C@@]1([H])CC[C@@]2([H])[C@]12CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)[C@@]3(O)OC2</smiles> is Maoecrystal M. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CNCC(O)c1ccccc1</smiles> <smiles>CNCC(O)c1ccccc1</smiles> is an  alkaloid that is ethanolamine having the phenyl group at the 1-position and a methyl group attached to the nitrogen. It has been isolated from Halostachys caspica. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as phenylethanolamines .


The molecule <smiles>C1=C(NC=N1)CC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a histamine.


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


The molecule <smiles>CCC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid bearing an additional 20-hydroxy substituent. It has a role as a metabolite.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[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=CN(C=N3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a formic acid.


The molecule <smiles>C\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C/COP(O)(=O)OP(O)(O)=O</smiles> <smiles>C\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is copalyl diphosphate. It is also related to or classified as labdane diterpenoid , diterpenyl phosphate , carbobicyclic compound .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4(COC(C)=O)[C@@H](O)CCC(C)(C)[C@@]4([H])C[C@@H](O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4(COC(C)=O)[C@@H](O)CCC(C)(C)[C@@]4([H])C[C@@H](O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is henryin. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1C[C@@](/C=C/C(=O)/C(=C\\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)(C)O</smiles> is a sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, an enone and a sesquiterpene lactone. It derives from a tiglic acid.


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c2C[C@H](O)C(C)(C)Oc2c2c1oc1ccc(O)cc1c2=O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c2C[C@H](O)C(C)(C)Oc2c2c1oc1ccc(O)cc1c2=O</smiles> is A member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 3, 5 and 10, geminal methyl groups at position 2 and a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 6. It has been isolated from the stems of Cratoxylum cochinchinense. It has the role of metabolite . It has the role of plant 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 pyranoxanthones .


The molecule <smiles>CCOC1=CC=CC=C1OCCN[C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of ent-tamulosin and hydrogen chloride. It contains an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin hydrochloride.


The molecule <smiles>O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)COC(=O)/C=C/C6=CC(OC)=C(O)C(OC)=C6</smiles> <smiles>O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)COC(=O)/C=C/C6=CC(OC)=C(O)C(OC)=C6</smiles> is Quercetin 3-(6'''-sinapylglucosyl)(1->2)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CN(CC(O)=O)C(=N)NP(O)(O)=O</smiles> <smiles>CN(CC(O)=O)C(=N)NP(O)(O)=O</smiles> is A phosphoamino acid consisting of creatine having a phospho group attached at the primary nitrogen of the guanidino group. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is creatine . It is a conjugate acid of N-phosphocreatinate(2-) . It is also related to or classified as phosphoamino acid , phosphagen .


The molecule <smiles>CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> <smiles>CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2S,3S,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2-methylbutanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylbutanoyl-CoA.


The molecule <smiles>[O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)S(Cl)(=O)=O</smiles> <smiles>[O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)S(Cl)(=O)=O</smiles> is texas red. It has the role of fluorochrome . It is also related to or classified as organic heteroheptacyclic compound .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O</smiles> is an aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group. It has a role as a human metabolite. It is a member of indoles and an aryl sulfate. It derives from an indoxyl. It is a conjugate acid of an indoxyl sulfate(1-).


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N</smiles> is a five amino acid oligopeptide fragment of the human and bovine milk protein, beta-casein. It acts as an inducer of macrophage chemotaxis. It has a role as a human metabolite and a mammalian metabolite. It is a conjugate acid of a beta-casochemotide-1(1-).