The molecule <smiles>C1=CC=C(C=C1)N</smiles> is a primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens. It is a primary arylamine and a member of anilines.


The molecule <smiles>C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N</smiles> is an epoxydodecadienamide isolated from several species, including Acremonium, Acrocylindrum and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function. It has a role as an antifungal agent, an antiinfective agent, an antilipemic drug, an antimetabolite, a fatty acid synthesis inhibitor and an antimicrobial agent. It is a monocarboxylic acid amide and an epoxide.


The molecule <smiles>O(C(=O)CCCCCCC/C=C\C=C/CCCCCC)C[C@H](COP(=O)(OCCN)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC</smiles> <smiles>O(C(=O)CCCCCCC/C=C\C=C/CCCCCC)C[C@H](COP(=O)(OCCN)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as (9Z,11Z)-octadecadienoyl. It has the role of mouse metabolite . Its functional parent is octadeca-9,11-dienoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC</smiles> <smiles>OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC</smiles> is A docosatetraenoic acid in which the four double bonds are located at positions 7, 10, 13 and 16 (geometry unspecified). It has the role of mouse metabolite . It is also related to or classified as docosatetraenoic acid .


The molecule <smiles>CC1=C(C(=CC=C1)C)N</smiles> is a primary arylamine that is aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anasthetics and other chemicals. It is a drug metabolite of lidocaine (local anasthetic). It has a role as a carcinogenic agent and a drug metabolite. It is a primary arylamine and a dimethylaniline.


The molecule <smiles>[C@H]1([C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)OCC[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCCC(C[C@@H](C)O)=O)O</smiles> <smiles>[C@H]1([C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)OCC[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCCC(C[C@@H](C)O)=O)O</smiles> is an alpha-D-glucoside that is 29-keto-(3R,31R)-dotriacontanetriol having a single alpha-D-glucosyl residue attached at position 1. It has the role of mouse metabolite . It is also related to or classified as ketone  . It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C1=CC2=C(C=CC(=N2)Cl)C=C1O</smiles> is a monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a chlorine. It is an organochlorine compound and a monohydroxyquinoline.


The molecule <smiles>CCC(C(=O)O)(N)O</smiles> is an alpha-amino acid that is butanoic acid substituted by an amino and a hydroxy group at position 2. It has a role as a metabolite. It derives from a butyric acid.


The molecule <smiles>O1CC(CC=2C1=CC(O)=C(OC)C2)C3=CC=C(OC)C=C3</smiles> <smiles>O1CC(CC=2C1=CC(O)=C(OC)C2)C3=CC=C(OC)C=C3</smiles> is 6-methoxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C)N4C=CC(=O)NC4=O</smiles> is a member of the class of pyrimidone, which is (as the monohydrate of its sodium salt) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It is a member of naphthalenes, a sulfonamide, an aromatic ether and a pyrimidone. It derives from a uracil.


The molecule <smiles>CC(C)C1=CC(=O)C(=CC=C1)O</smiles> is a monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has a role as an antifungal agent, an antibacterial agent, an antiplasmodial drug, an antineoplastic agent and a plant metabolite. It is an enol, a cyclic ketone and a monoterpenoid. It derives from a hydride of a cyclohepta-1,3,5-triene.


The molecule <smiles>C([C@H]([C@H]([C@](COP(=O)([O-])[O-])(C=O)O)O)O)O</smiles> is dianion of D-hamamelose 2(1)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-hamamelose 2(1)-(dihydrogen phosphate).


The molecule <smiles>OC(=O)CSc1nnc(o1)-c1ccc(o1)[N+]([O-])=O</smiles> <smiles>OC(=O)CSc1nnc(o1)-c1ccc(o1)[N+]([O-])=O</smiles> is {[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid. Its functional parent is acetic acid . It is also related to or classified as furans , C-nitro compound , 1,3,4-oxadiazoles .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCC1=CC2=C(C=C1)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a fatty acid ester that is egonol oleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of 1-benzofurans, a member of benzodioxoles and a fatty acid ester. It derives from an egonol oleate. It derives from a hydride of a 1-benzofuran.


The molecule <smiles>NC(CC1=CC2=C(NC(CC2C(O)=O)C(O)=O)C(=O)C1=O)C(O)=O</smiles> <smiles>NC(CC1=CC2=C(NC(CC2C(O)=O)C(O)=O)C(=O)C1=O)C(O)=O</smiles> is 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid. It is a conjugate acid of 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate . It is also related to or classified as orthoquinones , tricarboxylic acid , organic heterobicyclic compound .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\C1C(O1)C/C=C\\CCC(=O)[O-])O</smiles> is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (4Z,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid.


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a tetradecanoic acid.


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


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)C</smiles> is a terpene ketone in which an (E,E)-farnesyl group is bonded to one of the alpha-methyls of acetone. It has a role as a hormone and a metabolite. It contains a 2-trans,6-trans-farnesyl group.


The molecule <smiles>C=1C=C(C=CC1C(=O)OCCO)C(=O)[O-]</smiles> <smiles>C=1C=C(C=CC1C(=O)OCCO)C(=O)[O-]</smiles> is A dicarboxylic acid monoester(1-) resulting from the deprotonation of the free carboxy group of the mono-(2-hydroxyethyl) ester of terephthalic acid. The major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoester(1-) .


The molecule <smiles>[O-]P(=O)([O-])O[O]</smiles> is an inorganic radical anion, a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a (dioxido)hydroxidodioxidophosphate(.1-).


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


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


The molecule <smiles>CC1=C2C=CC3=C(C2=CC(=C1C)OC)C(=O)C(=O)C(=C3)C(C)C</smiles> is a diterpenoid that is phenanthrene-3,4-dione substituted by a methoxy group at position 6, a methyl groups at positions 7 and 8 and an isopropyl group at position 2. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an aromatic ether, a diterpenoid, a member of phenanthrenes and a member of orthoquinones.


The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(N[C@H](C(O)=O)[C@H](O)C)=O</smiles> <smiles>C(CCCCCCC/C=C\CCCCCCCC)(N[C@H](C(O)=O)[C@H](O)C)=O</smiles> is an N-acyl-L-amino acid obtained by formal condensation of the carboxy group of oleic acid with the amino group of L-threonine. It has the role of mouse metabolite . Its functional parent is oleic acid . It is also related to or classified as N-acyl-L-amino acid , L-threonine derivative .


The molecule <smiles>CC1=CC1</smiles> is a member of the class of cyclopropenes that is cyclopropene in which the hydrogen at position 1 has been replaced by a methyl group. A gas at room temperture and pressure, it is a (synthetic) ethylene perception inhibitor and is used to prolong the life of cut and potted flowers, other ornamental plants, and fruit. It has a role as a plant growth regulator and an agrochemical. It is a member of cyclopropenes and a cycloalkene.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.


The molecule <smiles>COC(=O)NC(=O)N</smiles> is a carbamate ester obatined by the formal condensation of urea-1-carboxylic acid with methanol. It has a role as a metabolite. It is a member of ureas and a carbamate ester. It derives from a urea-1-carboxylic acid.


The molecule <smiles>CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N</smiles> is the fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA. It has a role as an intercalator and a fluorochrome. It derives from a hydride of a phenanthridine.


The molecule <smiles>O1C(CCCCCCCCCCCCCCCCCCCCC)CCC1=O</smiles> <smiles>O1C(CCCCCCCCCCCCCCCCCCCCC)CCC1=O</smiles> is 5-henicosyldihydrofuran-2(3H)-one. It is also related to or classified as gamma-lactone  . It is also related to or classified as oxacycle .


The molecule <smiles>CCCCC/C=C/CC(/C=C/C=C/C/C=C/CCCC(=O)O)O</smiles> is a HETE that is icosa-5,8,10,14-tetraenoic acid substituted by a hydroxy group at position 12. It is a metabolite of arachidonic acid. It has a role as a human metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid.


The molecule <smiles>OCC(CCC(O)=O)C(O)=O</smiles> <smiles>OCC(CCC(O)=O)C(O)=O</smiles> is the 2-hydroxymethyl derivative of glutaric acid. Its functional parent is glutaric acid . It is a conjugate acid of 2-hydroxymethylglutarate . It is also related to or classified as dicarboxylic fatty acid , dicarboxylic acid .


The molecule <smiles>O[C@H](\C=C\CCCCCCCCC\C=C/CCCC\C=C/CCCCC\C=C\[C@@H](O)C#C)C#C</smiles> <smiles>O[C@H](\C=C\CCCCCCCCC\C=C/CCCC\C=C/CCCCC\C=C\[C@@H](O)C#C)C#C</smiles> is an enyne that is  (4E,11Z,17Z,28E)-dotriaconta-4,11,17,28-tetraene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as enyne .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp.


The molecule <smiles>CCCCCCCCC(C)CCCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> <smiles>CCCCCCCCC(C)CCCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> is Penasin D. It has the role of metabolite . It is also related to or classified as monosaccharide  .


The molecule <smiles>[NH3+][C@H]1[C@H](O)C=CC=C1C([O-])=O</smiles> <smiles>[NH3+][C@H]1[C@H](O)C=CC=C1C([O-])=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid zwitterion  .


The molecule <smiles>NCCCCCNCCCN</smiles> <smiles>NCCCCCNCCCN</smiles> is A polyazaalkane that is the 1,4,11-triaza derivative of undecane. It has the role of Escherichia coli metabolite . It is also related to or classified as triamine  . It is also related to or classified as polyazaalkane .


The molecule <smiles>CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)O</smiles> is a quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2 and a hydroxy group at position 3. It has a role as a signalling molecule.


The molecule <smiles>ClC\C=C/Cl</smiles> <smiles>ClC\C=C/Cl</smiles> is the (Z)-isomer of 1,3-dichloropropene. It is also related to or classified as 1,3-dichloropropene , chloroalkene .


The molecule <smiles>O[C@H](\C=C\CCCCCCCCCCC\C=C/CCCCCCCCC\C=C\[C@@H](O)C#C)C#C</smiles> <smiles>O[C@H](\C=C\CCCCCCCCCCC\C=C/CCCCCCCCC\C=C\[C@@H](O)C#C)C#C</smiles> is an enyne that is (4E,15Z,28E)-dotriaconta-4,15,28-triene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoiosmer). It has been isolated from the marine sponge Petrosia. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as enyne .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 38:5 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and a hexadecanoic acid.


The molecule <smiles>CCCCCCCCCC(C)CCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> <smiles>CCCCCCCCCC(C)CCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> is Penasin C. It has the role of metabolite . It is also related to or classified as monosaccharide  .


The molecule <smiles>[NH3+]C1C(O)C=CC=C1C([O-])=O</smiles> <smiles>[NH3+]C1C(O)C=CC=C1C([O-])=O</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 2,3-dihydro-3-hydroxyanthranilic acid. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>COC(=O)[C@H](CCCCN)NC(C)=O</smiles> <smiles>COC(=O)[C@H](CCCCN)NC(C)=O</smiles> is an alpha-amino acid ester obtained by formal condensation of the carboxy group of N(alpha)-acetyl-L-lysine with the hydroxy group of methanol.   It is also related to or classified as methyl ester  . It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as acetamides , L-lysine derivative , primary amino compound .


The molecule <smiles>CCCCCCCC(C)CCC</smiles> is an alkane that is undecane substituted by a methyl group at position 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an undecane.


The molecule <smiles>O[C@H](\C=C\CCCCCCCCC\C=C/CCCCCCCCC\C=C\[C@@H](O)C#C)C#C</smiles> <smiles>O[C@H](\C=C\CCCCCCCCC\C=C/CCCCCCCCC\C=C\[C@@H](O)C#C)C#C</smiles> is an  enyne that is (4E,15Z,26E)-triaconta-4,15,26-triene-1,29-diyne substituted by hydroxy groups at positions 3 and 28 (the 3R,28R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as enyne .


The molecule <smiles>CSCCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl group at the anomeric sulfur. It is a thia-alkylglucosinolic acid and an organic sulfide. It is a conjugate acid of a glucoberteroin(1-).


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C(/Cl)CC\C=C/CCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C(/Cl)CC\C=C/CCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> is Penasin B. It has the role of metabolite . It is also related to or classified as monosaccharide  .


The molecule <smiles>[NH3+][C@@H]1[C@H](O)C=CC=C1C([O-])=O</smiles> <smiles>[NH3+][C@@H]1[C@H](O)C=CC=C1C([O-])=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid zwitterion  .


The molecule <smiles>[NH3+]CCCCC[NH2+]CCC[NH3+]</smiles> <smiles>[NH3+]CCCCC[NH2+]CCC[NH3+]</smiles> is A triply-charged organic cation obtained by protonation of all three amino groups of aminopropylcadaverine; major species at pH 7.3. It is a conjugate acid of aminopropylcadaverine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[H][C@]12OC3(O[C@]1([C@@H](O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1</smiles> <smiles>[H][C@]12OC3(O[C@]1([C@@H](O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1</smiles> is Trigoxyphin F. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O</smiles> is an N-acyl-L-glutamic acid in which the acyl group is specified as beta-citryl. It has a role as a human metabolite and an iron chelator. It is a tetracarboxylic acid and a N-acyl-L-glutamic acid. It derives from a citric acid.


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> is Penasin A. It has the role of metabolite . It is also related to or classified as monosaccharide  .


The molecule <smiles>[NH3+][C@H]1[C@@H](O)C=CC=C1C([O-])=O</smiles> <smiles>[NH3+][C@H]1[C@@H](O)C=CC=C1C([O-])=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid zwitterion  .


The molecule <smiles>[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1ccc(c[n+]1CCCCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1ccc(c[n+]1CCCCCC(O)=O)S([O-])(=O)=O</smiles> is DY-480XL. It has the role of fluorochrome . It is also related to or classified as iminium betaine .


The molecule <smiles>COC(=O)[C@H](CCCCNP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O</smiles> <smiles>COC(=O)[C@H](CCCCNP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O</smiles> is A organic phosphoramidate that is guanosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the side chain amino group of N(alpha)-acetyl-L-lysine methyl ester. Its functional parent is guanosine 5'-monophosphate . It is a conjugate acid of N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-) .   It is also related to or classified as methyl ester  . It is also related to or classified as acetamides , L-lysine derivative , organic phosphoramidate .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS([O-])(=O)=O)[C@H](C)CCC(=O)NCC([O-])=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS([O-])(=O)=O)[C@H](C)CCC(=O)NCC([O-])=O</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of glycochenodeoxycholic acid 7-sulfate. It is also related to or classified as glycochenodeoxycholic acid sulfate anion , steroid sulfate oxoanion .


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


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, two L-tryptophan units and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-tryptophan and a L-valine.


The molecule <smiles>C[C@@H]1CCC(=O)C2=C3OC4(C)C(C)C[C@@]3(OC2=O)C(\C=C\[C@H]1O)[C@H]4O</smiles> <smiles>C[C@@H]1CCC(=O)C2=C3OC4(C)C(C)C[C@@]3(OC2=O)C(\C=C\[C@H]1O)[C@H]4O</smiles> is Abyssomicin I. It has the role of metabolite . It is also related to or classified as oxanes .


The molecule <smiles>N[C@H]1[C@H](O)C=CC=C1C(O)=O</smiles> <smiles>N[C@H]1[C@H](O)C=CC=C1C(O)=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have R-configuration. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid  .


The molecule <smiles>NC(=O)N[C@@H](CS)C(O)=O</smiles> <smiles>NC(=O)N[C@@H](CS)C(O)=O</smiles> is A cysteine derivative that is the N-carbamoyl derivative of L-cysteine. It has the role of antifungal agent . It has the role of cosmetic . It is a conjugate acid of N-carbamoyl-L-cysteinate(1-) . It is also related to or classified as L-cysteine derivative .


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


The molecule <smiles>CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC</smiles> is a steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug, an anti-asthmatic drug, a prodrug and an anti-arrhythmia drug. It is a steroid ester, an enone, a 20-oxo steroid, an 11beta-hydroxy steroid, a propanoate ester, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a beclomethasone.


The molecule <smiles>Cc1cc(=O)n2nc(CC(=O)c3ccccc3)nc2[nH]1</smiles> <smiles>Cc1cc(=O)n2nc(CC(=O)c3ccccc3)nc2[nH]1</smiles> is Essramycin. It has the role of metabolite . It is also related to or classified as triazolopyrimidines .


The molecule <smiles>N[C@@H]1[C@H](O)C=CC=C1C(O)=O</smiles> <smiles>N[C@@H]1[C@H](O)C=CC=C1C(O)=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has S-configuration, whilst that attached to the hydroxy group has R-configuration. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid  .


The molecule <smiles>COC(=O)[C@H](CCCC[NH3+])NC(C)=O</smiles> <smiles>COC(=O)[C@H](CCCC[NH3+])NC(C)=O</smiles> is an organic cation that is the conjugate acid of N(alpha)-acetyl-L-lysine methyl ester, obtained by protonation of the side-chain amino group; major species at pH 7.3. Its functional parent is L-lysinium(1+) . It is a conjugate acid of N(alpha)-acetyl-L-lysine methyl ester . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C</smiles> is Trigohownin I, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)O[C@@]34[C@@H](CC5=CC6=CC(=CC(=C6C(=C5C3=O)O)O)O)[C@@H](C(=O)C(=C4O)C(=O)C)OC)O)O</smiles> is a tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has a role as a bacterial metabolite. It is an aromatic ketone, a cyclic ketone, an enol, an enone, an ether, a polyphenol, a tetracenomycin and a disaccharide derivative.


The molecule <smiles>COc1ccc(cc1OC)[C@H]1[C@H](C)[C@H](C)C(=O)c2cc(OC)c(OC)cc12</smiles> <smiles>COc1ccc(cc1OC)[C@H]1[C@H](C)[C@H](C)C(=O)c2cc(OC)c(OC)cc12</smiles> is (-)-8'-epi-aristoligone. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>NC1C(O)C=CC=C1C(O)=O</smiles> <smiles>NC1C(O)C=CC=C1C(O)=O</smiles> is an amino alcohol which is 2,3-dihydranthranilic acid in which a hydrogen at position 3 is substituted by a hydroxy group. It is also related to or classified as amino alcohol , amino acid .


The molecule <smiles>C12=C(C(=C(C=C1OCC(C2=O)CC=3C=CC(=C(C3)O)OC)O)OC)O</smiles> <smiles>C12=C(C(=C(C=C1OCC(C2=O)CC=3C=CC(=C(C3)O)OC)O)OC)O</smiles> is A homoisoflavonoid that is 2,3-dihydro-4H-chromen-4-onethat is substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 6, and a 3-hydroxy-4-methoxybenzyl group at position 3. It has been isolated from various plants, including the bulb of Cremastra appendiculata. It has the role of angiogenesis modulating agent . It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , homoisoflavonoid .


The molecule <smiles>COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O</smiles> <smiles>COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O</smiles> is an organic phosphoramidate anion obtained by removal of the proton from the phosphoramidate OH group of N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester; major species at pH 7.3. Its functional parent is guanosine 5'-monophosphate . It is also related to or classified as organic phosphoramidate anion .


The molecule <smiles>CCCCCCCC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and heptyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.


The molecule <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(=O)c3ccccc3)[C@@](OC(C)=O)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(=O)c3ccccc3)[C@@](OC(C)=O)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C</smiles> is Trigohownin H, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1=CC(=C(C=C1C2=C([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O</smiles> is a chromenol that is 2-(3,4-dihydroxyphenyl)-4H-1-benzopyran carrying four additional hydroxy substituents at positions 3, 4, 5 and 7. It is a chromenol, a polyphenol, a secondary allylic alcohol and an enol. It is a conjugate acid of a (4S)-2,3-dehydroleucocyanidin(1-).


The molecule <smiles>CCCCCC1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)O1</smiles> <smiles>CCCCCC1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)O1</smiles> is Scytonemide B. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>N[C@H]1[C@@H](O)C=CC=C1C(O)=O</smiles> <smiles>N[C@H]1[C@@H](O)C=CC=C1C(O)=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has R-configuration, whilst that attached to the hydroxy group has S-configuration. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesteryl ester obtained by formal condensation of the carboxy group of (11Z,14Z,17Z)-icosatrienoic acid with the 3-hydroxy group of cholesterol. It derives from an all-cis-icosa-11,14,17-trienoic acid.


The molecule <smiles>NC(=O)N[C@H](CC(O)=O)C(O)=O</smiles> <smiles>NC(=O)N[C@H](CC(O)=O)C(O)=O</smiles> is the D-enantiomer N-carbamoylaspartic acid. It is also related to or classified as N-carbamoylaspartic acid  .


The molecule <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C</smiles> is Trigohownin G, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCOC1=CC=C(C=C1)CC(=O)NO</smiles> is a hydroxamic acid derived from phenylacetamide in which the benzene moiety is substituted at C-4 by a butoxy group. It has anti-inflammatory, analgesic, and antipyretic properties. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic. It is a hydroxamic acid and an aromatic ether.


The molecule <smiles>[H][C@]1(NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\N=C/[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)C(C)C)[C@@H](C)CC</smiles> <smiles>[H][C@]1(NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\N=C/[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)C(C)C)[C@@H](C)CC</smiles> is Scytonemide A. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>[H][C@@]1(N\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]</smiles> <smiles>[H][C@@]1(N\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]</smiles> is A primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a conjugate acid of streptothricin D acid . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as primary aliphatic ammonium ion  . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H](O)[C@H](N)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-threonine. Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of L-threonyl-AMP(1-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , L-threonine derivative .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C</smiles> is a steroid glucosiduronic acid that is epitestosterone in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. It is a 3-oxo steroid, a steroid glucosiduronic acid, an enone and a beta-D-glucosiduronic acid. It derives from an epitestosterone. It is a conjugate acid of an epitestosterone 17-O-(beta-D-glucuronide)(1-).


The molecule <smiles>C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)[O-])SC2=CC=CC=C2</smiles> is a monocarboxylic acid anion that is the conjugate base of zofenoprilat, obtained by deprotonation of the carboxy group. It is a conjugate base of a zofenoprilat.


The molecule <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C</smiles> is Trigohownin F, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1=CC2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)Cl)Cl</smiles> is a member of the class of 7-hydroxyisoflavones that is 3-phenyl-4H-chromen-4-one which is substituted by a hydroxy group at position 7 and chloro groups at positions 2' and 4'. It is a SIRT1 activator. It is a member of 7-hydroxyisoflavones and a dichlorobenzene.


The molecule <smiles>Cc1sc(nc1C(N)=O)-c1ccccc1O</smiles> <smiles>Cc1sc(nc1C(N)=O)-c1ccccc1O</smiles> is Pulicatin E. It has the role of metabolite . It is also related to or classified as 1,3-thiazoles , aromatic amide .


The molecule <smiles>[H][C@@]1(N\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]</smiles> <smiles>[H][C@@]1(N\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]</smiles> is A primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a conjugate acid of streptothricin F acid . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as primary aliphatic ammonium ion  . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H](O)[C@H](N)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-threonyl-AMP. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O</smiles> is a tartrate(1-). It is a conjugate base of a L-tartaric acid. It is a conjugate acid of a L-tartrate(2-). It is an enantiomer of a D-tartrate(1-).


The molecule <smiles>CSCCCCCC(C(=O)O)N</smiles> is a sulfur-containing amino acid consisting of 2-aminoheptanoic acid having a methylthio substituent at the 7-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a trihomomethionine zwitterion.


The molecule <smiles>[H][C@]12OC3(C)O[C@]1([C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C</smiles> <smiles>[H][C@]12OC3(C)O[C@]1([C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C</smiles> is Trigohownin E, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C(=O)(C(=O)O)C(=O)O</smiles> is an oxo dicarboxylic acid. It derives from a malonic acid. It is a conjugate acid of an oxomalonate(1-).


The molecule <smiles>Cc1sc(nc1C=O)-c1ccccc1O</smiles> <smiles>Cc1sc(nc1C=O)-c1ccccc1O</smiles> is Pulicatin D. It has the role of metabolite . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>OC(=O)c1ccccc1C(=O)Nc1cccc2ccccc12</smiles> <smiles>OC(=O)c1ccccc1C(=O)Nc1cccc2ccccc12</smiles> is A dicarboxylic acid monoamide which results from addition of one equivalent of 1-naphthylamine to phthalic anhydride. It has the role of herbicide . It is a conjugate acid of naptalamate . It is also related to or classified as carboxylic acid  .  It is also related to or classified as N-(1-naphthyl)carboxamide  . It is also related to or classified as dicarboxylic acid monoamide .


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is A organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 6-phosphate. It is also related to or classified as myo-inositol phosphate(2-) , inositol phosphate oxoanion .


The molecule <smiles>S(OC=1C=C2OC(C3=CC(OC)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2OC(C3=CC(OC)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> is Luteolin 3'-methyl ether 7-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12OC3(O[C@]1([C@@H](OC(C)=O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1</smiles> <smiles>[H][C@]12OC3(O[C@]1([C@@H](OC(C)=O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1</smiles> is Trigohownin D. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[C@@H](CCC/C=C/[C@@H]1C[C@@H](C[C@H]1[C@@H](/C=C/C(=O)O)O)O)O</smiles> is a semisynthetic derivative obtained by alkaline hydrolysis of the macrocyclic lactone ring of brefeldin A. It is a secondary allylic alcohol, a triol, an alpha,beta-unsaturated monocarboxylic acid, a 4-hydroxy monocarboxylic acid, an alicyclic compound and a semisynthetic derivative. It derives from a brefeldin A.


The molecule <smiles>Cc1sc(nc1CO)-c1ccccc1O</smiles> <smiles>Cc1sc(nc1CO)-c1ccccc1O</smiles> is Pulicatin C. It has the role of metabolite . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>[H][C@@]1(N\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)[C@H](O)CN</smiles> <smiles>[H][C@@]1(N\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)[C@H](O)CN</smiles> is the streptothricin acid obtained by hydrolysis of the lactam group of streptothricin D. It is also related to or classified as streptothricin acid .


The molecule <smiles>[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O</smiles> <smiles>[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O</smiles> is the sodium salt of liothyronine. Thought to be more active than levothyroxine and with a rapid (few hours) onset and short duration of action,  liothyronine sodium is used in the treatment of hypothyroidism, particularly in cases of hypothyroid coma. It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion of ditrans,polycis-dodecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It derives from a ditrans,polycis-dodecaprenyl phosphate(2-). It is a conjugate base of a ditrans,polycis-dodecaprenyl diphosphate.


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


The molecule <smiles>CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O</smiles> is a 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have R-configuration; the (R,R)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a nicotinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist, a serotonin uptake inhibitor and a metabolite. It is a conjugate base of a (R,R)-tramadol(1+). It is an enantiomer of a (S,S)-tramadol.


The molecule <smiles>C[C@@H]1SC(=N[C@H]1CO)c1ccccc1O</smiles> <smiles>C[C@@H]1SC(=N[C@H]1CO)c1ccccc1O</smiles> is Pulicatin B. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN</smiles> <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN</smiles> is A streptothricin in which the peptide side-chain consists of 3 units of beta-lysine. It has the role of antimicrobial agent . It is also related to or classified as streptothricin .


The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C</smiles> is a steroid acid anion that is the conjugate base of (25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid.


The molecule <smiles>[H][C@@]12OC3(O[C@@H]([C@@H](C)[C@]4(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@](C)(O)[C@@H](OC(C)=O)[C@@]14[H])[C@@]2(O)C(C)=C)c1ccccc1</smiles> <smiles>[H][C@@]12OC3(O[C@@H]([C@@H](C)[C@]4(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@](C)(O)[C@@H](OC(C)=O)[C@@]14[H])[C@@]2(O)C(C)=C)c1ccccc1</smiles> is Trigohownin B, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCC[C@@](C)(/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O)O.C(C(CO)(CO)[NH3+])O</smiles> is the tromethamine salt of carboprost. It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has a role as an oxytocic and an abortifacient. It contains a carboprost(1-) and a member of Htris.


The molecule <smiles>C[C@@H]1SC(=N[C@@H]1CO)c1ccccc1O</smiles> <smiles>C[C@@H]1SC(=N[C@@H]1CO)c1ccccc1O</smiles> is Pulicatin A. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>N[C@@H](CCCn1c(CO)ccc1C=O)C(O)=O</smiles> <smiles>N[C@@H](CCCn1c(CO)ccc1C=O)C(O)=O</smiles> is an N-substituted pyrraline formed via Maillard reaction of L-ornithine with glucose. It is also related to or classified as N-substituted pyrraline  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CN(C)CCNc1ccc(O)c2C(=O)c3c(NCCN(C)C)ccc(O)c3C(=O)c12</smiles> <smiles>CN(C)CCNc1ccc(O)c2C(=O)c3c(NCCN(C)C)ccc(O)c3C(=O)c12</smiles> is DRAQ5 dye. It has the role of fluorochrome . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A myo-inositol monophosphate in which the phosphate group is located at position 6. It has the role of metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 6-phosphate(2-) . It is also related to or classified as myo-inositol monophosphate .


The molecule <smiles>[H][C@@]12OC3(O[C@@H]([C@@H](C)[C@]4(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H](O)[C@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@]14[H])[C@@]2(O)C(C)=C)c1ccccc1</smiles> <smiles>[H][C@@]12OC3(O[C@@H]([C@@H](C)[C@]4(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H](O)[C@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@]14[H])[C@@]2(O)C(C)=C)c1ccccc1</smiles> is Trigohownin A, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)N</smiles> is a polypeptide consisting of 31 amino acid residues in the sequence Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-Lys-Asn-Ala-Tyr-Lys-Lys-Gly-Glu. It is an endogenous opioid peptide neurotransmitter found in the neurons of both the central and peripheral nervous system and results from processing of the precursor protein proopiomelanocortin (POMC). It has a role as a neurotransmitter.


The molecule <smiles>NC(=O)C1CSC(=N1)c1ccccc1O</smiles> <smiles>NC(=O)C1CSC(=N1)c1ccccc1O</smiles> is pulicatin G. It has the role of metabolite . It is also related to or classified as 1,3-thiazoles , aromatic amide .


The molecule <smiles>[H][C@@]1(N\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN)[C@H](O)CN</smiles> <smiles>[H][C@@]1(N\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN)[C@H](O)CN</smiles> is the streptothricin acid obtained by hydrolysis of the lactam group of streptothricin F. It is also related to or classified as streptothricin acid .


The molecule <smiles>[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC</smiles> <smiles>[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC</smiles> is the cationic form of a C3 cyanine dye having 3-octadecyl-1,3-benzoxazol-2(3H)-yl units at each end. It has the role of fluorochrome . It is also related to or classified as Cy3 dye  . It is also related to or classified as 1,3-benzoxazoles , benzoxazolium ion .


The molecule <smiles>C(C(=O)CN)CC(=O)O.Cl</smiles> <smiles>C(C(=O)CN)CC(=O)O.Cl</smiles> is A hydrochloride that is the monohydrochloride of 5-aminolevulinic acid. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has the role of antineoplastic agent . It has the role of photosensitizing agent . It has the role of dermatologic drug . It has the role of prodrug . It is also related to or classified as hydrochloride .


The molecule <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C\C[C@H]1OC(=O)C=C1CO</smiles> <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C\C[C@H]1OC(=O)C=C1CO</smiles> is (6Z)-neomanoalide. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycodeoxycholic acid.


The molecule <smiles>NC(=O)c1csc(n1)-c1ccccc1O</smiles> <smiles>NC(=O)c1csc(n1)-c1ccccc1O</smiles> is pulicatin F. It has the role of metabolite . It is also related to or classified as 1,3-thiazoles , aromatic amide .


The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN</smiles> <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN</smiles> is A streptothricin in which the peptide side-chain consists of a single unit of beta-lysine. It has the role of antimicrobial agent . It is also related to or classified as streptothricin .


The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A linear tetrasaccharide that consists of sucrose having a beta-D-fructosyl-(2->6)-beta-D-fructosyl moiety attached at position 6 of the fructosyl residue. Its functional parent is sucrose . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C/C[C@H]1OC(=O)C=C1CO</smiles> <smiles>C\C(CCC1=C(C)CCCC1(C)C)=C/CC\C(CO)=C/C[C@H]1OC(=O)C=C1CO</smiles> is (6E)-neomanoalide. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)O)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)C(=O)O</smiles> is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by a 5-hydroxyindol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid. It is a conjugate acid of a violaceinate.


The molecule <smiles>OC[C@@H]1CSC(=N1)c1ccccc1O</smiles> <smiles>OC[C@@H]1CSC(=N1)c1ccccc1O</smiles> is aerugine. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1</smiles> <smiles>O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1</smiles> is the diphenyl ester of benzene-1,2-dicarboxylic acid.  It is also related to or classified as diester  . It is also related to or classified as phthalate ester .


The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched tetrasaccharide that consists of sucrose having two additional beta-fructosyl residues attached to the fructose at positions 1 and 6. Its functional parent is sucrose . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C</smiles> is a linear amino trisaccharide consisting of a beta-D-galactosyl residue linked (1->3) to an N-acetyl-D-glucosaminyl residue, which is in turn linked (1->3) to N-acetyl-D-glucosamine at the reducing end. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC(=C)[C@H](O)CC\C(C)=C\CC\C(C)=C\CC\C(CO)=C\C[C@H]1OC(=O)C=C1CO</smiles> <smiles>CC(=C)[C@H](O)CC\C(C)=C\CC\C(C)=C\CC\C(CO)=C\C[C@H]1OC(=O)C=C1CO</smiles> is Hippolide H. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O)N</smiles> is an ADP-L-glycero-D-manno-heptose having beta-configuration at the anomeric centre of the heptose. It is a conjugate acid of an ADP-L-glycero-beta-D-manno-heptose(2-).


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\C=C\[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\C=C\[C@@H](C)C(C)C</smiles> is (22E,24S)-5alpha,8alpha-epidioxy-24-methylcholesta-6,9,22-trien-3beta -ol. It has the role of metabolite . It is also related to or classified as ergostanoid .


The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](OC[C@H]2OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> <smiles>CC(=O)OC[C@H]1O[C@@H](OC[C@H]2OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> is an acetate ester formed by total acetylation of gentiobiose. It is also related to or classified as disaccharide  . It is also related to or classified as acetate ester  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> is A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of seven isoprenoid units. It has the role of electron donor . It is also related to or classified as menaquinol  .


The molecule <smiles>CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)C(=O)[O-]</smiles> is a steroid acid anion that is the conjugate base of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a steroid acid anion and a 7-oxo monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid.


The molecule <smiles>[C@@]1(C(NS(C2CC2)(=O)=O)=O)(C[C@H]1C=C)NC(=O)[C@H]3N4C[C@@H](C3)OC5=C(CCCCC[C@H]6[C@@H](C6)OC(N[C@H](C4=O)C(C)(C)C)=O)N=C7C(=N5)C=C(C=C7)OC</smiles> <smiles>[C@@]1(C(NS(C2CC2)(=O)=O)=O)(C[C@H]1C=C)NC(=O)[C@H]3N4C[C@@H](C3)OC5=C(CCCCC[C@H]6[C@@H](C6)OC(N[C@H](C4=O)C(C)(C)C)=O)N=C7C(=N5)C=C(C=C7)OC</smiles> is an azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has the role of antiviral drug . It has the role of hepatoprotective agent . It has the role of hepatitis C protease inhibitor .  It is also related to or classified as lactam  .     It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as carbamate ester , aromatic ether , quinoxaline derivative , cyclopropanes , azamacrocycle .


The molecule <smiles>CC(CO)CCC\C(C)=C\CC\C(C)=C\CC\C(CO)=C\C[C@H]1OC(=O)C=C1CO</smiles> <smiles>CC(CO)CCC\C(C)=C\CC\C(C)=C\CC\C(CO)=C\C[C@H]1OC(=O)C=C1CO</smiles> is Hippolide G. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CC(C)CCOC(=O)C</smiles> is the acetate ester of isoamylol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from an isoamylol.


The molecule <smiles>CC(C)c1cc2CC[C@H]3C(C)(C)C[C@@H](O)C[C@]3(C)c2cc1O</smiles> <smiles>CC(C)c1cc2CC[C@H]3C(C)(C)C[C@@H](O)C[C@]3(C)c2cc1O</smiles> is A  meroterpenoid that is ferruginol substituted by a beta-hydroxy group at position 6. It has been isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . Its functional parent is ferruginol . It is also related to or classified as phenols  . It is also related to or classified as carbotricyclic compound , meroterpenoid .


The molecule <smiles>C1CCC(CC1)(N1CCCC1)c1ccccc1</smiles> <smiles>C1CCC(CC1)(N1CCCC1)c1ccccc1</smiles> is pyrrolidine in which the hydrogen attached to the nitrogen is substituted by a 1-phenylcyclohex-1-yl group. It has the role of hallucinogen . It has the role of general anaesthetic . It has the role of NMDA receptor antagonist . It is also related to or classified as tertiary amine  . It is also related to or classified as pyrrolidines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.


The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide that consists of sucrose having an additional fructosyl residue attached to the fructose residue via a beta-(2->6)-linkage. Its functional parent is sucrose . It is also related to or classified as trisaccharide .


The molecule <smiles>CC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O</smiles> is an aldehydo-N-acyl-D-mannosamine 6-phosphate that has acetyl as the acyl group. It derives from an aldehydo-D-mannosamine. It is a conjugate acid of a N-acetyl-D-mannosamine 6-phosphate(2-).


The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(CO)=C\C[C@H]1OC(=O)C=C1CO</smiles> <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(CO)=C\C[C@H]1OC(=O)C=C1CO</smiles> is Hippolide F. It has the role of metabolite . It is also related to or classified as diterpene lactone .


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)CO)OP(=O)(O)OP(=O)(O)OC/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)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO[C@H]5[C@@H]([C@H]([C@@H](O5)[C@@H](CO)O[C@H]6[C@@H]([C@H]([C@@H](O6)[C@@H](CO[C@H]7[C@@H]([C@H]([C@@H](O7)[C@@H](CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)[C@@H](CO[C@H]9[C@@H]([C@H]([C@@H](O9)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a polyprenyl glycosyl phosphate consisting of the 32-membered glycosyl moiety, [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a polyprenyl glycosyl phosphate and an oligosaccharide derivative. It is a conjugate acid of a [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).


The molecule <smiles>CC(C)C1=C[C@@]23CC[C@@H]4[C@@](CCCC4(C)C)(C(=O)O2)C3=CC1=O</smiles> <smiles>CC(C)C1=C[C@@]23CC[C@@H]4[C@@](CCCC4(C)C)(C(=O)O2)C3=CC1=O</smiles> is an  abietane diterpenoid isolated from the stem bark of  Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as cyclic terpene ketone , abietane diterpenoid , diterpene lactone .


The molecule <smiles>CCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> <smiles>CCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is the piperidinecarboxamide obtained by the formal condensation of N-propylpipecolic acid and 2,6-dimethylaniline. It is also related to or classified as piperidinecarboxamide .


The molecule <smiles>Cc1cc(C)c(C([O-])=O)c(C)c1</smiles> <smiles>Cc1cc(C)c(C([O-])=O)c(C)c1</smiles> is A trimethylbenzoate in which the three methyl substituents are located at positions 2, 4 and 6. Its functional parent is benzoate . It is also related to or classified as trimethylbenzoate .


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2N1O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a C-type aurachin that is quinolin-4-one which is substituted by a hydroxy group at positions 1, a methyl group at position 2, and a triprenyl group at position 3. It has a role as a bacterial metabolite, an EC 1.8.5.4 (sulfide:quinone reductase) inhibitor and an antibacterial agent. It is a C-type aurachin, a member of hydroxylamines, a quinolone and an organic heterobicyclic compound.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(CO)=C/C[C@H]1OC(=O)C=C1CO</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(CO)=C/C[C@H]1OC(=O)C=C1CO</smiles> is HippolideE. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>C[C@@H]1[C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]1OC(=O)C)OCO4)OC)OC)OC)OC)OC(=O)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite and a neuroprotective agent. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle.


The molecule <smiles>CC(C)c1ccc2c(c1)C(=O)C[C@H]1C(C)(C)CCC[C@]21C</smiles> <smiles>CC(C)c1ccc2c(c1)C(=O)C[C@H]1C(C)(C)CCC[C@]21C</smiles> is an  abietane diterpenoid that is abieta-8,11,13-triene substituted by an oxo group at position 7. It has been isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as abietane diterpenoid , tricyclic diterpenoid .


The molecule <smiles>[Cl-].C[NH2+][C@@]1(CCCCC1=O)c1ccccc1Cl</smiles> <smiles>[Cl-].C[NH2+][C@@]1(CCCCC1=O)c1ccccc1Cl</smiles> is the hydrochloride salt of esketamine. It has the role of analgesic . It has the role of intravenous anaesthetic . It has the role of NMDA receptor antagonist . It is also related to or classified as ketamine hydrochloride  .


The molecule <smiles>C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an oxysterol that is cholesterol substituted at position 26 by a hydroxy group. It has a role as a human metabolite and an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a 26-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>Cc1cc(C)c(C(O)=O)c(C)c1</smiles> <smiles>Cc1cc(C)c(C(O)=O)c(C)c1</smiles> is A trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. Its functional parent is benzoic acid . It is a conjugate acid of 2,4,6-trimethylbenzoate . It is also related to or classified as trimethylbenzoic acid .


The molecule <smiles>[H][C@]1(CC(=O)OC1=O)[C@H](O)C\C=C(/CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C=O</smiles> <smiles>[H][C@]1(CC(=O)OC1=O)[C@H](O)C\C=C(/CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C=O</smiles> is Hippolide D. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)(C)O</smiles> is an organic cation that is the conjugate acid of methymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methymycin.


The molecule <smiles>CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C=O)c2cc1O</smiles> <smiles>CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C=O)c2cc1O</smiles> is an  abietane diterpenoid that is abieta-8,11,13-trien-20-al substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as phenols  . It is also related to or classified as abietane diterpenoid , tricyclic diterpenoid .


The molecule <smiles>O.[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C</smiles> <smiles>O.[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C</smiles> is the monohydrate form of lidocaine hydrochloride. It has the role of local anaesthetic . It has the role of anti-arrhythmia drug . It is also related to or classified as hydrate .


The molecule <smiles>Cc1cccc(C)c1C([O-])=O</smiles> <smiles>Cc1cccc(C)c1C([O-])=O</smiles> is A dimethylbenzoate in which the two methyl groups are located at positions 2 and 6. Its functional parent is benzoate . It is also related to or classified as dimethylbenzoate .


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CC(O)=O</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CC(O)=O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with one of the carboxy groups of malonic acid. Its functional parent is malonic acid . It is also related to or classified as S-acyl-4'-phosphopantetheine  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(CO)=C/C[C@@H](O)C1=CC(=O)OC1</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(CO)=C/C[C@@H](O)C1=CC(=O)OC1</smiles> is Hippolide C. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=C[C@]34C)O.[Na+].[Na+]</smiles> is an organic sodium salt of prednisolone phosphate. It is an ophthalmology drug used for the treatment of short-term inflammatory eye conditions and helps relieve inflammation, redness and irritation of the eyes. It has a role as an ophthalmology drug, an anti-inflammatory agent, a glucocorticoid receptor agonist, a prodrug and an anti-allergic agent. It is an organic sodium salt and a glucocorticoid. It contains a prednisolone phosphate(2-).


The molecule <smiles>CCO[C@@H]1C[C@@H]2C(=CC(=O)CC2(C)C)c2cc(O)c(cc12)C(C)C</smiles> <smiles>CCO[C@@H]1C[C@@H]2C(=CC(=O)CC2(C)C)c2cc(O)c(cc12)C(C)C</smiles> is A tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as ether  . It is also related to or classified as phenols  . It is also related to or classified as cyclic terpene ketone , tricyclic diterpenoid .


The molecule <smiles>O.Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> <smiles>O.Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is A racemate composed of equimolar amounts of dextrobupivacaine hydrochloride hydrate and levobupivacaine hydrochloride hydrate. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has the role of local anaesthetic . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of adrenergic antagonist . It has the role of amphiphile . It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor . It is also related to or classified as racemate .


The molecule <smiles>Cc1cccc(C)c1C(O)=O</smiles> <smiles>Cc1cccc(C)c1C(O)=O</smiles> is A dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 6. Its functional parent is benzoic acid . It is a conjugate acid of 2,6-dimethylbenzoate . It is also related to or classified as dimethylbenzoic acid .


The molecule <smiles>CCCCCCCCCCCC</smiles> is a straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger). It has a role as a plant metabolite.


The molecule <smiles>[H][C@@]1(CC=C(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](OC)O1)[C@]1([H])CC(=O)NC1=O</smiles> <smiles>[H][C@@]1(CC=C(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](OC)O1)[C@]1([H])CC(=O)NC1=O</smiles> is Hippolide B. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C([C@H]([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)OP(=O)(O)O</smiles> is a ketooctose derivative that is D-glycero-D-altro-octulose carrying a single phosphate substituent at position 8. It has a role as a mouse metabolite. It is a ketooctose derivative and a ketose phosphate.


The molecule <smiles>CC(C)c1cc2CC[C@@H]3C(=CC(=O)CC3(C)C)c2cc1O</smiles> <smiles>CC(C)c1cc2CC[C@@H]3C(=CC(=O)CC3(C)C)c2cc1O</smiles> is A  tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as cyclic terpene ketone , tricyclic diterpenoid .


The molecule <smiles>O.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1</smiles> <smiles>O.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1</smiles> is A hydrate, which is the hemihydrate form of the (S)-(-) (more active) enantiomer of timolol. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of antiglaucoma drug . It is also related to or classified as hydrate .


The molecule <smiles>Cc1ccc(C)c(c1)C([O-])=O</smiles> <smiles>Cc1ccc(C)c(c1)C([O-])=O</smiles> is A dimethylbenzoate in which the two methyl groups are located at positions 2 and 5. Its functional parent is benzoate . It is also related to or classified as dimethylbenzoate .


The molecule <smiles>[H][C@@]1(CC=C(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)O1)[C@]1([H])CC(=O)NC1=O</smiles> <smiles>[H][C@@]1(CC=C(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)O1)[C@]1([H])CC(=O)NC1=O</smiles> is Hippolide A. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tripeptide composed of two L-leucine units and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a L-serine.


The molecule <smiles>CC(C)c1cc2ccc3c(C(=O)CCC3(C)C)c2cc1O</smiles> <smiles>CC(C)c1cc2ccc3c(C(=O)CCC3(C)C)c2cc1O</smiles> is A tricyclic diterpenoid isolated from the stem bark of  Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as cyclic terpene ketone , tricyclic diterpenoid .


The molecule <smiles>O[C@@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>O[C@@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is an organofluorine compound that is racemic prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of its isopropyl ester prodrug, travoprost, are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. The isopropyl ester group of travoprost is hydrolysed to the biologically active free acid by esterases in the cornea. It has the role of antihypertensive agent . It has the role of antiglaucoma drug . It has the role of female contraceptive drug . It has the role of abortifacient . It has the role of prostaglandin receptor agonist .  It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as hydroxy monocarboxylic acid , (trifluoromethyl)benzenes .


The molecule <smiles>Cc1ccc(C)c(c1)C(O)=O</smiles> <smiles>Cc1ccc(C)c(c1)C(O)=O</smiles> is A dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 5. Its functional parent is benzoic acid . It is a conjugate acid of 2,5-dimethylbenzoate . It is also related to or classified as dimethylbenzoic acid .


The molecule <smiles>[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> <smiles>[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> is the cationic form of a C7 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has the role of fluorochrome . It is also related to or classified as cyanine dye , indolium ion .


The molecule <smiles>[H]C(=O)[C@H]1C(=CC[C@@]2([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)C([H])=O</smiles> <smiles>[H]C(=O)[C@H]1C(=CC[C@@]2([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)C([H])=O</smiles> is A scalarane sesterterpenoid with formula C27H40O4. It is a natural product found in the marine sponges Spongia officinalis and Cacospongia mollior, and exhibits anti-inflammatory activity. It has the role of TRP channel blocker . It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of animal metabolite . It has the role of marine metabolite .   It is also related to or classified as acetate ester  . It is also related to or classified as enal  . It is also related to or classified as carbotetracyclic compound , dialdehyde , scalarane sesterterpenoid .


The molecule <smiles>CC1=CC([N+](=C2C1=CC3=CC4=C(C=C(C=C4)N(C)C)C(C3=C2)(C)C)CCCC(=O)O)(C)C</smiles> is the cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.


The molecule <smiles>CC(C)c1cc2CCC3=C([C@H](O)CCC3(C)C)c2cc1O</smiles> <smiles>CC(C)c1cc2CCC3=C([C@H](O)CCC3(C)C)c2cc1O</smiles> is A tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as tricyclic diterpenoid .


The molecule <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@@]1(C)[C@@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@@]1(C)[C@@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> is 2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2S,2(1)R-enantiomer). It is also related to or classified as tetracarboxylic acid , beta-substituted porphyrin .


The molecule <smiles>Cc1cccc(C([O-])=O)c1C</smiles> <smiles>Cc1cccc(C([O-])=O)c1C</smiles> is A dimethylbenzoate in which the two methyl groups are located at positions 2 and 3. Its functional parent is benzoate . It is also related to or classified as dimethylbenzoate .


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is 24,25-dihydrolanosterol carrying an additional methylene substituent at position 24. A natural product found in Taiwanofungus camphoratus. It has a role as a fungal metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 14alpha-methyl steroid. It derives from a 24,25-dihydrolanosterol.


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@]4([H])CCc5cocc5[C@@]4(C)[C@H](C[C@]3([H])[C@@]1(C)CCCC2(C)C)OC(C)=O</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@]4([H])CCc5cocc5[C@@]4(C)[C@H](C[C@]3([H])[C@@]1(C)CCCC2(C)C)OC(C)=O</smiles> is 16-Deacetoxy-12-epi-scalarafuranacetate. It has the role of metabolite . It is also related to or classified as scalarane sesterterpenoid .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](C4=CC=CC=C4)N)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R)-3-amino-3-phenylpropanoic acid. It derives from a (R)-3-amino-3-phenylpropanoic acid. It is a conjugate acid of a (3R)-3-ammonio-3-phenylpropanoyl-CoA(3-).


The molecule <smiles>CC(C)c1cc2C(=O)C[C@H]3[C@@](C)(CO)CCC[C@]3(O)c2cc1O</smiles> <smiles>CC(C)c1cc2C(=O)C[C@H]3[C@@](C)(CO)CCC[C@]3(O)c2cc1O</smiles> is A  tricyclic diterpenoid isolated from the stem bark of  Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as cyclic terpene ketone , tricyclic diterpenoid .


The molecule <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@]1(C)[C@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@]1(C)[C@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> is 2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2R,2(1)S-enantiomer). It is also related to or classified as tetracarboxylic acid , beta-substituted porphyrin .


The molecule <smiles>Cc1cccc(C(O)=O)c1C</smiles> <smiles>Cc1cccc(C(O)=O)c1C</smiles> is A dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3. Its functional parent is benzoic acid . It is a conjugate acid of 2,3-dimethylbenzoate . It is also related to or classified as dimethylbenzoic acid .


The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O)N</smiles> is a tripeptide composed of one L-glutamine and two L-cysteine units joined by peptide linkages. It derives from a L-glutamine and a L-cysteine.


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3CO[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3CO[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C</smiles> is 12alpha-Deoxoscalarin. It has the role of metabolite . It is also related to or classified as scalarane sesterterpenoid .


The molecule <smiles>C[C@H](C(=O)O[C@H](C)C(=O)O)N</smiles> is a D-alanyl ester that results from the formal condensation of the alcoholic hydroxy group of (2R)-lactic acid with the carboxylic acid group of D-alanine. It is a depsipeptide and a D-alanyl ester. It derives from a (R)-lactic acid. It is a tautomer of a D-alanyl-(R)-lactic acid zwitterion.


The molecule <smiles>CC(C)c1cc2C(=O)C[C@@H]3[C@H](CCCC3(C)C)c2cc1O</smiles> <smiles>CC(C)c1cc2C(=O)C[C@@H]3[C@H](CCCC3(C)C)c2cc1O</smiles> is A tricyclic diterpenoid isolated from the stem bark of  Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as cyclic terpene ketone , tricyclic diterpenoid .


The molecule <smiles>Cc1cc(C)cc(c1)C([O-])=O</smiles> <smiles>Cc1cc(C)cc(c1)C([O-])=O</smiles> is A dimethylbenzoate in which the two methyl groups are located at positions 3 and 5. Its functional parent is benzoate . It is also related to or classified as dimethylbenzoate .


The molecule <smiles>COC(=O)C(\C)=C\CC\C(=C\CC\C(C)=C\CC\C(C)=C\CCc1ccoc1)C(O)=O</smiles> <smiles>COC(=O)C(\C)=C\CC\C(=C\CC\C(C)=C\CC\C(C)=C\CCc1ccoc1)C(O)=O</smiles> is Furospongin-4. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CS(=O)(=O)CS(=O)(=O)CC1=CC=CC=C1</smiles> is a member of the class of benzenes that is benzene substituted by a [(methanesulfonyl)methanesulfonyl]methyl group. It has a role as a metabolite. It is a sulfone and a member of benzenes.


The molecule <smiles>CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(O)c2cc1O</smiles> <smiles>CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(O)c2cc1O</smiles> is A  tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as cyclic terpene ketone , tricyclic diterpenoid .


The molecule <smiles>[H]C(=O)C(=O)C[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)C(=O)C[C@H](O)[C@H](O)CO</smiles> is A deoxyketohexose comprising the open-chain form of D-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position. It is also related to or classified as deoxyglucose  . It is also related to or classified as deoxyketohexose  .


The molecule <smiles>Cc1cc(C)cc(c1)C(O)=O</smiles> <smiles>Cc1cc(C)cc(c1)C(O)=O</smiles> is A dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. Its functional parent is benzoic acid . It is a conjugate acid of 3,5-dimethylbenzoate . It is also related to or classified as dimethylbenzoic acid .


The molecule <smiles>CC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is a docosanoid that is (7Z,10Z,13Z,15E,19Z)-docosapentaenoic acid carrying an oxo substituent at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, a docosanoid and an oxo fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoate.


The molecule <smiles>C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)C)C</smiles> is a pentacyclic triterpenoid that is friedelin substituted by hydroxy groups at positions 16 and 28. It is isolated from the stems of Celastrus hindsii and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a cyclic terpene ketone, a pentacyclic triterpenoid, a diol, a primary alcohol and a secondary alcohol.


The molecule <smiles>C\C(CCCC1=CC(=O)OC1)=C/CC\C(C)=C\CCc1ccoc1</smiles> <smiles>C\C(CCCC1=CC(=O)OC1)=C/CC\C(C)=C\CCc1ccoc1</smiles> is Furospongolide. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-octadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 18:0. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CCO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CC(=O)c2cc(C(C)C)c(O)cc12</smiles> <smiles>CCO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CC(=O)c2cc(C(C)C)c(O)cc12</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as cyclic terpene ketone , abietane diterpenoid , cyclic ether , tetracyclic diterpenoid .


The molecule <smiles>[O-][N+](=O)c1c[nH]c(=O)[nH]c1=O</smiles> <smiles>[O-][N+](=O)c1c[nH]c(=O)[nH]c1=O</smiles> is A C-nitro compound consisting of uracil having a nitro group at the 5-position. Its functional parent is uracil . It is also related to or classified as C-nitro compound .


The molecule <smiles>Cc1ccc(cc1C)C([O-])=O</smiles> <smiles>Cc1ccc(cc1C)C([O-])=O</smiles> is A dimethylbenzoate in which the two methyl groups are located at positions 3 and 4. Its functional parent is benzoate . It is also related to or classified as dimethylbenzoate .


The molecule <smiles>C[C@@H](CCCc1ccoc1)C[C@@H](O)C\C(C)=C\CCc1ccoc1</smiles> <smiles>C[C@@H](CCCc1ccoc1)C[C@@H](O)C\C(C)=C\CCc1ccoc1</smiles> is Furospongin-1. It has the role of metabolite . It is also related to or classified as aliphatic alcohol  .


The molecule <smiles>CC(C)(CC(=O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 2 respectively. It derives from a succinic acid.


The molecule <smiles>CCO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12</smiles> <smiles>CCO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as abietane diterpenoid , cyclic ether , tetracyclic diterpenoid .


The molecule <smiles>Clc1c[nH]c(=O)[nH]c1=O</smiles> <smiles>Clc1c[nH]c(=O)[nH]c1=O</smiles> is an organochlorine compound consisting of uracil having an chloro substituent at the 5-position. Its functional parent is uracil . It is also related to or classified as organochlorine compound  .


The molecule <smiles>CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1</smiles> <smiles>CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is A member of the class of phenylureas that is N-methyl urea substituted by a methoxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It has the role of herbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is N-methyl urea .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas .


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)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 an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of cholic acid. It has a role as a mouse metabolite. It derives from a cholic acid. It is a conjugate acid of a S-choloyl-4'-phosphopantetheine(2-).


The molecule <smiles>C[C@@H](CCCc1ccoc1)CC(=O)C\C(C)=C\CCc1ccoc1</smiles> <smiles>C[C@@H](CCCc1ccoc1)CC(=O)C\C(C)=C\CCc1ccoc1</smiles> is Dihydrofurospongin-2. It has the role of metabolite . It is also related to or classified as furans .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O</smiles> is a glycosyloxyflavone that is 3,5,7-trihydroxy-4'-methoxy-8-prenylflavone in which the hydroxy group at position 3 has been converted into its alpha-L-rhamnopyranoside. It has a role as a plant metabolite, an anti-inflammatory agent, an antineoplastic agent and an apoptosis inducer. It derives from an alpha-L-rhamnopyranose.


The molecule <smiles>CO[C@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12</smiles> <smiles>CO[C@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as abietane diterpenoid , cyclic ether , tetracyclic diterpenoid .


The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract. It has the role of radiosensitizing agent . It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of antiviral drug .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside , nucleoside analogue .


The molecule <smiles>CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> <smiles>CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetic acid. It is a conjugate acid of [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>[O-]P(=O)([O-])[O-].[Fe+3]</smiles> is an inorganic phosphate having Fe(3+) as the counterion. It is an iron molecular entity and an inorganic phosphate. It contains an iron(3+).


The molecule <smiles>C[C@@H](CCCc1ccoc1)CC(=O)C[C@H](C)CCCc1ccoc1</smiles> <smiles>C[C@@H](CCCc1ccoc1)CC(=O)C[C@H](C)CCCc1ccoc1</smiles> is Tetrahydrofurospongin-2. It has the role of metabolite . It is also related to or classified as furans .


The molecule <smiles>C1CC(=O)N(C1=O)Br</smiles> is a five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom. It has a role as a reagent. It is a dicarboximide, a pyrrolidinone and an organobromine compound. It derives from a succinimide.


The molecule <smiles>CO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12</smiles> <smiles>CO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12</smiles> is an abietane diterpenoid isolated from the stem bark of  Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as abietane diterpenoid , cyclic ether , tetracyclic diterpenoid .


The molecule <smiles>CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O</smiles> <smiles>CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O</smiles> is an N-arylpiperazine that is cis-ketoconazole in which the imidazol-1-yl group is replaced by a 1,2,4-triazol-1-yl group and in which the actyl group attached to the piperazine moiety is replaced by a p-[(+-)1-sec-butyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl group. A potent P-glycoprotein and CYP3A4 inhibitor, it is used as an antifungal drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis. It has the role of Hedgehog signaling pathway inhibitor . It has the role of P450 inhibitor . It has the role of EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor . It is also related to or classified as dichlorobenzene  . It is also related to or classified as aromatic ether , dioxolane , N-arylpiperazine , cyclic ketal , conazole antifungal drug , triazole antifungal drug , triazoles .


The molecule <smiles>Cc1ccc(cc1C)C(O)=O</smiles> <smiles>Cc1ccc(cc1C)C(O)=O</smiles> is A dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. Its functional parent is benzoic acid . It is a conjugate acid of 3,4-dimethylbenzoate . It is also related to or classified as dimethylbenzoic acid .


The molecule <smiles>C1CCN[C@@H](C1)[C@@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O</smiles> is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (-)-(11S,2'R)-erythro-mefloquine.


The molecule <smiles>C\C(CCCc1ccoc1)=C/CC\C(C)=C\CCc1ccoc1</smiles> <smiles>C\C(CCCc1ccoc1)=C/CC\C(C)=C\CCc1ccoc1</smiles> is Anhydrofurospongin-1. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>CC1=CC=C(C=C1)C(=O)[O-]</smiles> is a toluate that is the conjugate base of p-toluic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a p-toluic acid.


The molecule <smiles>CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3([C@@H](O)OC4)c2cc1O</smiles> <smiles>CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3([C@@H](O)OC4)c2cc1O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as abietane diterpenoid , cyclic ether , tetracyclic diterpenoid .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccc(F)cc1</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccc(F)cc1</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-fluorophenyl)octanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CC1=CC(=O)[C@H](CC(O)=O)C1(C)C</smiles> <smiles>CC1=CC(=O)[C@H](CC(O)=O)C1(C)C</smiles> is an optically active form of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid having R-configuration. It is a conjugate acid of [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetate . It is also related to or classified as (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid  .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O</smiles> is a derivative of succinic acid in which one of the carboxy groups is esterified by the C-21 hydroxy group of cortisol (hydrocortisone). It is a dicarboxylic acid monoester, a hemisuccinate and a tertiary alpha-hydroxy ketone. It derives from a cortisol.


The molecule <smiles>COC(=O)C(\CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CC\C(C)=C\CCc1ccoc1</smiles> <smiles>COC(=O)C(\CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CC\C(C)=C\CCc1ccoc1</smiles> is Isofurospongin-4. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C)OC(=O)C)O)O)C</smiles> is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a tiglic acid.


The molecule <smiles>CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3([C@H](O)OC4)c2cc1O</smiles> <smiles>CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3([C@H](O)OC4)c2cc1O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as abietane diterpenoid , cyclic ether , tetracyclic diterpenoid .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It has the role of antigen . Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .