The molecule <smiles>CC(C)CC(=O)OCC(=C)c1ccc(C)cc1O</smiles> <smiles>CC(C)CC(=O)OCC(=C)c1ccc(C)cc1O</smiles> is 9-(3-methylbutanoyl)-8,10-dehydrothymol. It has the role of metabolite . It is also related to or classified as olefinic compound .


The molecule <smiles>[NH3+]CCc1c[nH]c2ccc(O)cc12</smiles> <smiles>[NH3+]CCc1c[nH]c2ccc(O)cc12</smiles> is an ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of serotonin . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[NH4+].C1(=NC=C(C=C1C(=O)[O-])COC)C=2NC([C@@](N2)(C)C(C)C)=O</smiles> <smiles>[NH4+].C1(=NC=C(C=C1C(=O)[O-])COC)C=2NC([C@@](N2)(C)C(C)C)=O</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazamox with 1 mol eq. of ammonia. It is also related to or classified as ammonium salt .


The molecule <smiles>C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a brassinosteroid that is 5alpha-campestane bearing an oxo substituent at position 3. It has a role as a plant metabolite. It is a brassinosteroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-campestane.


The molecule <smiles>CCC/C=C/C=C/C(CC(=O)O)O</smiles> is a hydroxy monocarboxylic acid that is deca-4,6-dienoic acid substituted by a hydroxy group at position 3 (the 4E,6E-stereoisomer). It has a role as a metabolite. It is a conjugate acid of a (4E,6E)-3-hydroxydeca-4,6-dienoate.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)C(=O)O)O)O)O)O</smiles> is a glycosylglucopyranuronic acid consisting of beta-D-xylosyl and beta-D-glucuronic acid residues joined by a (1->3) glycosidic linkage. It is a carbohydrate acid and a glycosylglucopyranuronic acid. It derives from a beta-D-glucuronic acid and a beta-D-xylose.


The molecule <smiles>[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@@H](CNC(=O)OCc1ccccc1)CN2C</smiles> <smiles>[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@@H](CNC(=O)OCc1ccccc1)CN2C</smiles> is an ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. It has the role of geroprotector . It has the role of serotonergic antagonist . It has the role of dopamine agonist . It is also related to or classified as carbamate ester , ergoline alkaloid .


The molecule <smiles>CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C</smiles> is a 5alpha-androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is an androstane, a 3alpha-hydroxy steroid, a quaternary ammonium ion, an acetate ester, a member of morpholines and a tertiary amino compound. It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>C\C=C(\C)C(=O)OCC(=C)c1ccc(C)cc1O</smiles> <smiles>C\C=C(\C)C(=O)OCC(=C)c1ccc(C)cc1O</smiles> is 9-O-angeloyl-8,10-dehydrothymol. It has the role of metabolite . It is also related to or classified as olefinic compound .


The molecule <smiles>[NH3+]C(CC([O-])=O)CC([O-])=O</smiles> <smiles>[NH3+]C(CC([O-])=O)CC([O-])=O</smiles> is A beta-amino-acid anion that is the conjugate base of isoglutamic acid, obtained by deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as beta-amino-acid anion .


The molecule <smiles>C1[C@@H](N=C(N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCCN)N</smiles> is a cyclic peptide antibiotic produced by the actinomycete Streptomyces puniceus, used in the treatment of tuberculosis. It has a role as an antitubercular agent. It is a peptide antibiotic and a heterodetic cyclic peptide. It is a conjugate base of a viomycin(3+).


The molecule <smiles>COC1=C(OC)C(=O)c2ccccc2C1=O</smiles> <smiles>COC1=C(OC)C(=O)c2ccccc2C1=O</smiles> is A naphthoquinone that is 1,4-naphthoquinone bearing two methoxy substituents at positions 2 and 3. Redox-cycling agent that induces intracellular superoxide anion formation and, depending on the concentration, induces cell proliferation, apoptosis or necrosis. Used to study the role of ROS in cell toxicity, apoptosis, and necrosis. Its functional parent is 1,4-naphthoquinone . It is also related to or classified as 1,4-naphthoquinones .


The molecule <smiles>CC(=C(C)CC[C@]1([C@@H](CC2=C(N1)C=CC(=C2)C(=O)N)Cl)COC)C</smiles> is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a chloro group at position 3 and a 3,4-dimethylpent-3-en-1-yl and a methoxymethyl group at position 2 (the 2R,3R stereoisomer). Isolated from the culture broth of Streptomyces nitrosporeus 30643, it exhibits inhibitory potential against lipid peroxidation and anti-HSV activity. It has a role as a metabolite, a radical scavenger and an anti-HSV agent. It is a quinoline alkaloid, an organochlorine compound, an ether and a member of benzamides.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-di-octadecadienoyl-sn-glycero-3-phosphocholine in which the double bonds in each fatty acyl group are at positions 9 and 12 and have Z configuration. It derives from a linoleic acid.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O</smiles> is A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8-tetrahydroxytricosyl group at position 6. It has been isolated from Cryptocarya species. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as pentol  . It is also related to or classified as 2-pyranones .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCO</smiles> is A long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It is a non-prescription medicine approved by the FDA to shorten healing time of cold sores. It has the role of antiviral drug . It has the role of plant metabolite .  It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as docosanol .


The molecule <smiles>C1COCCOCCO1</smiles> <smiles>C1COCCOCCO1</smiles> is A crown ether that is cyclononane in which the carbon atoms at positions 1, 4, and 7 have been replaced by oxygen atoms. It is also related to or classified as saturated organic heteromonocyclic parent , crown ether .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)O)CO)O)O</smiles> is a glycosyl alditol derivative consisting of 2-acetamido-2-deoxy-D-glucopyranose, D-galactopyranose and 2-acetamido-2-deoxy-D-galactitol residues joined in sequence by (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a member of acetamides and a partially-defined glycan. It derives from a N-acetyl-D-galactosaminitol.


The molecule <smiles>[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1</smiles> <smiles>[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1</smiles> is A member of the class of tetralins that is tetralin which is substituted at positions 1 and 4 by a methylamino and a 3,4-dichlorophenyl group, respectively (the S,S diastereoisomer). A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has the role of antidepressant . It has the role of serotonin uptake inhibitor . It is also related to or classified as dichlorobenzene  . It is also related to or classified as tetralins , secondary amino compound .


The molecule <smiles>C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])C3=C(C2(C)C)NC4=CC=CC=C43)C=C</smiles> is a tetracyclic indole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a fischerindole alkaloid.


The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O</smiles> is A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as pentol  . It is also related to or classified as acetate ester  . It is also related to or classified as 2-pyranones .


The molecule <smiles>S1(SC=C2C1=C(N(C=O)C)C(=O)N2)(=O)=O</smiles> <smiles>S1(SC=C2C1=C(N(C=O)C)C(=O)N2)(=O)=O</smiles> is Pyrroloformamide D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O</smiles> is a member of the class of carbazoles that is an adrenergic antagonist with non-selective beta- and alpha-1 receptor blocking properties which helps in the management of congestive heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an alpha-adrenergic antagonist, a vasodilator agent and a cardiovascular drug. It is a member of carbazoles, a secondary alcohol and a secondary amino compound.


The molecule <smiles>O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3C)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)C</smiles> <smiles>O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3C)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)C</smiles> is 7a,17-dimethyl-5b-Androstane-3a,17b-diol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[H][C@]1(CC[C@H]([NH2+]C)c2ccccc12)c1ccc(Cl)c(Cl)c1</smiles> <smiles>[H][C@]1(CC[C@H]([NH2+]C)c2ccccc12)c1ccc(Cl)c(Cl)c1</smiles> is an ammonium ion resulting from the protonation of the amino group of sertraline. It is a conjugate acid of sertraline . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C\\5/N(C6=CC=CC=C6O5)C.[I-].[I-].[I-].[I-]</smiles> is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a PoPo-1(4+).


The molecule <smiles>CC1=C(C=CC(=C1)Cl)OCCCC(=O)O</smiles> is a monocarboxylic acid that is butyric acid substituted by a 2-methyl-4-chlorophenoxy group at position 4. It has a role as a xenobiotic, an environmental contaminant and a phenoxy herbicide. It is an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O</smiles> is A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as hexol  . It is also related to or classified as 2-pyranones .


The molecule <smiles>[Ca++].[O-]S([O-])(=O)=O</smiles> <smiles>[Ca++].[O-]S([O-])(=O)=O</smiles> is calcium sulfate. It is also related to or classified as inorganic calcium salt , calcium salt .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a fully saturated D-mannose polyisoprenoid phosphoglycolipid (C32 chain-length) obtained from Mycobacterium tuberculosis. It is a glycophospholipid and a mannose phosphate.


The molecule <smiles>CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)[O-])Cl)O</smiles> is a phenolate anion resulting from removal of the proton from the phenolic hydroxy group of (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. The major structure at pH 7.3. It is a conjugate base of a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one.


The molecule <smiles>CC1=C2C=C(C=C(C2=CC=C1)C(=O)O)[O-]</smiles> is a member of the class of naphthoates that is 1-naphthoate substituted at positions 3 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-hydroxy-5-methyl-1-naphthoic acid.


The molecule <smiles>C[C@]12[C@@H]3CC[C@@H](O3)[C@@]1(C)C(=O)OC2=O</smiles> <smiles>C[C@]12[C@@H]3CC[C@@H](O3)[C@@]1(C)C(=O)OC2=O</smiles> is A monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria.  Natural toxin inhibitor of protein phosphatases 1 and 2A. It has the role of herbicide . It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It is also related to or classified as monoterpenoid , cyclic dicarboxylic anhydride .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of five deoxyadenosine, five deoxycytidine, five thymidine and four deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCAGAATTCTGGTACCA.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1)OC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1)OC(C)=O</smiles> is A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species. It has the role of plant metabolite .  It is also related to or classified as acetate ester  . It is also related to or classified as tetrol , 2-pyranones .


The molecule <smiles>O[C@H]1CN[C@@H]([C@@H]1O)C(O)=O</smiles> <smiles>O[C@H]1CN[C@@H]([C@@H]1O)C(O)=O</smiles> is A L-proline derivative that is L-proline substituted by hydroxy groups at positions 3 and 4 (the 3S,4S diastereoisomer). It is also related to or classified as dihydroxyproline , dihydroxypyrrolidine , non-proteinogenic L-alpha-amino acid , L-proline derivative , pyrrolidinemonocarboxylic acid .


The molecule <smiles>CS(=O)CCCCCCCCN=C=S</smiles> is a member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite and an allelochemical. It is an isothiocyanate and a sulfoxide. It derives from a hydride of an octane.


The molecule <smiles>CC(=C)C(CCC(=O)C)CC(=O)O</smiles> is a 6-oxo monocarboxylic acid that is heptanoic acid bearing isopropenyl and oxo substituents at positions 3 and 6 respectively. It derives from a heptanoic acid. It is a conjugate acid of a 3-isopropenyl-6-oxoheptanoate.


The molecule <smiles>C[C@@H]([C@@H](CC(=O)C(=O)O)O)O</smiles> is a ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, has a keto group at the 2-position and L-configuration. It is a ketoaldonic acid and a hexonic acid. It derives from a rhamnonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-rhamnonate.


The molecule <smiles>N[C@@H](CCCCB(O)O)C(O)=O</smiles> <smiles>N[C@@H](CCCCB(O)O)C(O)=O</smiles> is l-Norleucine substituted at C-6 with a borono group. Its functional parent is L-norleucine . It is a conjugate acid of (S)-2-amino-6-boronohexanoate . It is also related to or classified as organoboron compound , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C/c1ccc(cc1)S(C)=O</smiles> <smiles>CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C/c1ccc(cc1)S(C)=O</smiles> is A monocarboxylic acid that is 1-benzylidene-1H-indene which is substituted at positions 2, 3, and 5 by methyl, carboxymethyl, and fluorine respectively, and in which the phenyl group of the benzylidene moiety is substituted at the para position by a methylsulfinyl group. It is a prodrug for the corresponding sulfide, a non-steroidal anti-inflammatory drug, used particularly in the treatment of acute and chronic inflammatory conditions. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antineoplastic agent . It has the role of prodrug . It has the role of tocolytic agent . It has the role of apoptosis inducer . Its functional parent is acetic acid . It is also related to or classified as sulfoxide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC1=C(N(C2=NC(=NC(=O)C2=N1)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O)C</smiles> is the anion formed from 6,7-dimethyl-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a 6,7-dimethyl-8-(1-D-ribityl)lumazine.


The molecule <smiles>CCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1</smiles> <smiles>CCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1</smiles> is A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has the role of plant metabolite . It is also related to or classified as pentol  . It is also related to or classified as 2-pyranones .


The molecule <smiles>CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl</smiles> is an imidazolidine-2,4-dione in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It is also used as a nematicide. It has a role as a nematicide and an antifungal agrochemical. It is an imidazolidine-2,4-dione, a member of ureas, a member of benzenes, an imidazole fungicide and a dichlorophenyl dicarboximide fungicide.


The molecule <smiles>C=1(C=CC=CC1N)S/C(=C(/C(/C#N)=C(/SC=2C(=CC=CC2)N)\N)\C#N)/N</smiles> <smiles>C=1(C=CC=CC1N)S/C(=C(/C(/C#N)=C(/SC=2C(=CC=CC2)N)\N)\C#N)/N</smiles> is an aryl sulfide that is (2Z,3Z)-bis[amino(sulfanyl)methylidene]butanedinitrile in which the sulfanyl hydrogens are replaced by 2-aminophenyl groups. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of vasoconstrictor agent . It has the role of osteogenesis regulator . It has the role of apoptosis inducer . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor .  It is also related to or classified as enamine  .  It is also related to or classified as dinitrile  . It is also related to or classified as aryl sulfide , substituted aniline .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> <smiles>COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> is (2S,3R,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>CCCCCCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyltaurine(1-).


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4Cl)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4Cl)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-chlorobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 2-chlorobenzoate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O</smiles> is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group of prostaglandin F2alpha. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 15-oxoprostaglandin F2alpha(1-).


The molecule <smiles>C[C@]12CCCC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O</smiles> is an organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a methyl group and at positions 7, 9 and 11 by hydroxy groups (the S,S-diastereomer) It has a role as a fungal metabolite. It is an organic heteropentacyclic compound, a polyketide, a cyclic ketal and a polyphenol.


The molecule <smiles>[NH3+][C@H](C([O-])=O)C(=O)COP([O-])([O-])=O</smiles> <smiles>[NH3+][C@H](C([O-])=O)C(=O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is a dianionic form of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-) . It is also related to or classified as alpha-amino-acid anion , organophosphate oxoanion .


The molecule <smiles>C(COCC(CO)[NH3+])[C@@H](C(=O)[O-])[NH3+]</smiles> is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it.


The molecule <smiles>COc1cc(cc(OC)c1O)[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> <smiles>COc1cc(cc(OC)c1O)[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> is (2R,3S,4R)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O</smiles> is A carbamate ester that is cytidine in which the hydrogen at position 5 is replaced by fluorine and in which the amino group attached to position 4 is converted into its N-(penyloxy)carbonyl derivative. Capecitabine is a antineoplastic agent used in the treatment of cancers. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of prodrug .   It is also related to or classified as organofluorine compound  . It is also related to or classified as carbamate ester , cytidines .


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\\COP(=O)(O)O[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate consisting of beta-D-ribose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-ribofuranose(1-).


The molecule <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=C(C(=C6)OC)OC)=O)[H])[H])[H])[H]</smiles> <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=C(C(=C6)OC)OC)=O)[H])[H])[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C24H28N2O3, originallly isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite .      It is also related to or classified as delta-lactam  . It is also related to or classified as aromatic ether , cyclic ketone , tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CC(C)CCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O</smiles> is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphinganine 1-phosphate, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a conjugate base of a 15-methylhexadecasphinganine 1-phosphate.


The molecule <smiles>C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O</smiles> is an apo carotenoid sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It has a role as a metabolite. It is a conjugate acid of a phaseic acid anion.


The molecule <smiles>OC1C(O)c2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1</smiles> <smiles>OC1C(O)c2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1</smiles> is A flavanol that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 4, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is also related to or classified as glycol  .  It is also related to or classified as catechols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as polyphenol , resorcinols , hydroxyflavan .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a docosanoic acid.


The molecule <smiles>COc1cc(cc(OC)c1O)[C@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> <smiles>COc1cc(cc(OC)c1O)[C@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> is (2S,3R,4R)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>Cc1ncc(COP([O-])([O-])=O)c(CO)c1O</smiles> <smiles>Cc1ncc(COP([O-])([O-])=O)c(CO)c1O</smiles> is dianion of pyridoxine 5'-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as vitamin B6 phosphate anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is methylated. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It derives from an oleic acid and an icosanoic acid. It is a conjugate acid of a N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).


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\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O</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\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O</smiles> is A 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is also related to or classified as 4-hydroxy-3-polyprenylbenzoate .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a dipeptide formed from L-alanyl and L-aspartic acid residues. It has a role as a metabolite. It is a conjugate acid of an Ala-Asp(1-).


The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> <smiles>COc1cc(cc(OC)c1O)[C@@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> is (2R,3S,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>OC[C@H]1OC(OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is D-ribose 1-diphosphate. Its functional parent is D-ribose . It is also related to or classified as ribose diphosphate .


The molecule <smiles>CC(=O)NCCC[C@@H](C(=O)[O-])NC(=O)C</smiles> is a monocarboxylic acid anion that is the conjugate base of bisorcic, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a bisorcic.


The molecule <smiles>CN(C)N</smiles> <smiles>CN(C)N</smiles> is A member of the class of  hydrazines that is  hydrazine substituted by two methyl groups at position 1. It has the role of fuel . It has the role of carcinogenic agent . It has the role of teratogenic agent . Its functional parent is hydrazine . It is also related to or classified as hydrazines  .


The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl</smiles> is a polychlorobiphenyl that is biphenyl in which all of the hydrogens are replaced by chlorines. It is a polychlorobiphenyl and a member of pentachlorobenzenes.


The molecule <smiles>Nc1nc2[nH]cc(C[NH2+][C@H]3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)c2c(=O)[nH]1</smiles> <smiles>Nc1nc2[nH]cc(C[NH2+][C@H]3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)c2c(=O)[nH]1</smiles> is an organic cation that is the conjugate acid of epoxyqueuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of epoxyqueuine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(C)C1=CC2=C(C=C1)C=C(C=C2)C(C)C</smiles> is a member of the class of napthalenes that is naphthalene which is substituted by an isopropyl group at positions 2 and 6. It is a plant growth regulator which inhibits the sprouting of potatoes during storage. It has a role as a plant growth retardant and an agrochemical.


The molecule <smiles>COc1cc2CCN(C)C(=O)c2cc1OC</smiles> <smiles>COc1cc2CCN(C)C(=O)c2cc1OC</smiles> is N-methylcorydaldine. It has the role of metabolite . It is also related to or classified as quinolone .


The molecule <smiles>CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)OP(=O)(O)O)O</smiles> is an optically active 9-(phosphonooxy)-10-hydroxy derivative of stearic acid with (9S,10S)-configuration. It is a carboxyalkyl phosphate and a hydroxyalkyl phosphate. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)[O-])O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-oxoprostaglandin F1alpha.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)O)O</smiles> is tetraanion of 4-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxybenzoyl-CoA.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2S)-pristanoyl-CoA; major species at pH 7.3. It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>CCC(C(=O)O)NC(=O)CCC(C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of 2-aminobutyric acid. It is a conjugate acid of a gamma-Glu-Abu(1-).


The molecule <smiles>OCc1ccc(O)cc1</smiles> <smiles>OCc1ccc(O)cc1</smiles> is A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung. It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>C/C(=C/N)/C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is methacrylic acid (2-methylacrylic acid) in which the pro-Z hydrogen at the beta position has been replaced by an amino group. It is an alpha,beta-unsaturated monocarboxylic acid and an enamine. It derives from a methacrylic acid. It is a conjugate acid of a (Z)-3-amino-2-methylacrylate.


The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is the inosine phosphate that has a triphosphate group at the 5'-position. It is an intermediate in the metabolism of purine. It has a role as a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a purine ribonucleoside 5'-triphosphate and an inosine phosphate. It is a conjugate acid of an ITP(3-) and an ITP(4-).


The molecule <smiles>CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O</smiles> is a propanolamine that is propan-2-ol substituted by a propan-2-ylamino group at position 1 and a naphthalen-1-yloxy group at position 3. It has a role as a beta-adrenergic antagonist, an anxiolytic drug, an anti-arrhythmia drug, a vasodilator agent, an antihypertensive agent, a xenobiotic, an environmental contaminant and a human blood serum metabolite. It is a secondary amine, a propanolamine and a member of naphthalenes. It derives from a 1-naphthol.


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


The molecule <smiles>CCC1=C(C(=NN1)C2=CC=C(C=C2)OC)C3=CC=CC=C3O</smiles> is a pyrazole that is 1H-pyrazole bearing an ethyl group at position 3, a 2-hydroxyphenyl group at position 2, and a 4-methoxyphenyl group at position 5. It has a role as a metabolite. It is a member of phenols, a member of pyrazoles and a monomethoxybenzene.


The molecule <smiles>CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O</smiles> <smiles>CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O</smiles> is A benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,3-thiazol-2-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of antirheumatic drug . It has the role of cyclooxygenase 2 inhibitor . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as 1,3-thiazoles , benzothiazine .


The molecule <smiles>N[C@@H](CCCCB(O)O)C([O-])=O</smiles> <smiles>N[C@@H](CCCCB(O)O)C([O-])=O</smiles> is l-Norleucinate substituted at C-6 with a borono group. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)[O-].O.[Na+]</smiles> is a hydrate that is the monohydrate of the sodium salt of amfenac. It has a role as an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a sodium (2-amino-3-benzoylphenyl)acetate.


The molecule <smiles>COC1=C(C=CC=C1OS(=O)(=O)O)O</smiles> is an aryl sulfate that is pyrogallol in which the phenolic hydrogens at positions 1 and 2 are replaced by sulfo and methyl groups respectively. It has a role as a human blood serum metabolite. It is an aryl sulfate and a member of guaiacols. It derives from a pyrogallol. It is a conjugate acid of a 2-methoxyresorcinol sulfate(1-).


The molecule <smiles>[O-]C(=O)C\C=C\C(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)C\C=C\C(=O)C([O-])=O</smiles> is 2-Oxohex-3-enedioate in which the C=C double bond has E configuration; principal microspecies at pH 7.3. It is also related to or classified as 2-oxohex-3-enedioate  .


The molecule <smiles>CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion that is L-alpha-aminobutyric acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-alpha-aminobutyric acid.


The molecule <smiles>COc1cc2CCN(C)C(=O)c2cc1O</smiles> <smiles>COc1cc2CCN(C)C(=O)c2cc1O</smiles> is thalifolin. It has the role of metabolite . It is also related to or classified as quinolone , hydroxyquinoline .


The molecule <smiles>CC(C)C(=C)C/C=C(\\C)/C(=O)O</smiles> is an alpha,beta-monocarboxylic acid consisting of 2-heptenoic acid having methyl substituents at the 2- and 6-positions as well as a methylene group at position 5. It derives from a 2-heptenoic acid.


The molecule <smiles>CC[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O</smiles> is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a polyphenol, a carbopolycyclic compound and a member of p-quinones.


The molecule <smiles>C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O.[Cl-]</smiles> is a memeber of the class of anthocyanin chlorides that has cyanidin 3-O-beta-D-galactoside as the cationic counterpart. It contains a cyanidin 3-O-beta-D-galactoside.


The molecule <smiles>[H]C(CC(O)=O)=CC(=O)C(O)=O</smiles> <smiles>[H]C(CC(O)=O)=CC(=O)C(O)=O</smiles> is the oxo dicarboxylic acid that is hex-3-enedioic acid oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate acid of 2-oxohex-3-enedioate . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>[H][C@]1(CN[C@@]([H])(C1)C(=O)Nc1cccc(c1)C(O)=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C(O)=O</smiles> <smiles>[H][C@]1(CN[C@@]([H])(C1)C(=O)Nc1cccc(c1)C(O)=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C(O)=O</smiles> is meropenem in which the one of the two methyl groups attached to the amide nitrogen is replaced by hydrogen while the other is replaced by a 3-carboxyphenyl group. The sodium salt is used for the treatment of moderate to severe susceptible infections including intra-abdominal  and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It has the role of antibacterial drug . It is a conjugate acid of ertapenem(1-) . It is also related to or classified as carbapenemcarboxylic acid , pyrrolidinecarboxamide .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)C</smiles> is a withanolide that is the 17alpha-hydroxy derivative of withanolide D. Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 20-hydroxy steroid, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a withanolide, a 17alpha-hydroxy steroid and an epoxy steroid. It derives from a withanolide D.


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)CC[C@@]1([H])C(C)=CC(=O)CC1(C)C</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)CC[C@@]1([H])C(C)=CC(=O)CC1(C)C</smiles> is Gusanlungionoside D. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)[O-])C</smiles> is conjugate base of sophoraflavanone B arising from deprotonation of the 7-hydroxy group. It is a conjugate base of a sophoraflavanone B.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=NC(=C(N23)N)C#N</smiles> is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, and 9 by cyano, amino, and oxo groups, respectively. It is an imidazoindole, a nitrile and a primary amino compound.


The molecule <smiles>[H]C(CC([O-])=O)=CC(=O)C([O-])=O</smiles> <smiles>[H]C(CC([O-])=O)=CC(=O)C([O-])=O</smiles> is the oxo dicarboxylate dianion that is hex-3-enedioate oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is also related to or classified as oxo dicarboxylate .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-L-fucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and a beta-D-galactose.


The molecule <smiles>C[C@H](CC(=O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group and the C-23/C-27 unit is replaced by a carboxy group. It is a conjugate acid of a calcitroate.


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)CC[C@]1([H])C(C)=CC(=O)CC1(C)C</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)CC[C@]1([H])C(C)=CC(=O)CC1(C)C</smiles> is Gusanlungionoside C. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>CCC[NH+](C/C=C/I)C1CCC2=C(C1)C=C(C=C2)O</smiles> is an organic cation that is the conjugate acid of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol, arising from protonation of the tertiary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol.


The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O</smiles> is a dihydroflavonol that is the 2,3-dihydro derivative of fisetin. It has a role as an antiviral agent and a plant metabolite. It is a tetrahydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a fisetin.


The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC(O)=O</smiles> is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with S-configuration at C-10. It is a conjugate acid of (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate . It is also related to or classified as (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid  .


The molecule <smiles>CCCCCCCCC1=C(C1)CCCCCCC(=O)O</smiles> is a long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent. It is a cyclopropenyl fatty acid, a long-chain fatty acid and a monounsaturated fatty acid.


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)\C=C\[C@@]1([H])C(C)=CC(=O)CC1(C)C</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)\C=C\[C@@]1([H])C(C)=CC(=O)CC1(C)C</smiles> is Gusanlungionoside B. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=C(C=CC=C4)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=C(C=CC=C4)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of 2-methylbenzoyl-CoA (o-tolyl-CoA) arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as o-toluate  . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a sterol that is cholestanol in which the hydrogen at the 6alpha position has been replaced by a hydroxy group. It is a 3beta-hydroxy steroid, a 6alpha-hydroxy steroid, a diol and a sterol.


The molecule <smiles>[H]S([O-])(=O)=O</smiles> <smiles>[H]S([O-])(=O)=O</smiles> is the sulfur oxoanion formed by deprotonation of sulfonic acid. It is also related to or classified as sulfur oxoanion .


The molecule <smiles>C1=CC=C(C=C1)C2=CC=CC=C2O</smiles> is a member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits. It has a role as an environmental food contaminant and an antifungal agrochemical. It derives from a hydride of a biphenyl.


The molecule <smiles>C(CC(=O)[O-])/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid.


The molecule <smiles>O=C1OC(C(C/C=C/C[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)CC(O)C(C(=O)NC(C(N(C1C(CC)C)C)=O)CC3=CC=CC=C3)C</smiles> <smiles>O=C1OC(C(C/C=C/C[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)CC(O)C(C(=O)NC(C(N(C1C(CC)C)C)=O)CC3=CC=CC=C3)C</smiles> is Colletotrichamide B. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 19-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate . It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as (omega-1)-hydroxy fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion , hydroxy fatty acid anion .


The molecule <smiles>O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C(C(C)=C)C#N</smiles> <smiles>O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C(C(C)=C)C#N</smiles> is Type IV cyanolipid 20:2 ester. It is also related to or classified as nitrile  . It is also related to or classified as fatty acid ester  .


The molecule <smiles>CC(C(=O)C1=NC2=C(NC1)NC(=O)NC2=O)O</smiles> is a member of the class of pteridines that is 7,8-dihydropteridine-2,4(1H,3H)-dione carrying a lactoyl group at position 6. It has a role as an animal metabolite. It is a member of pteridines and a secondary alpha-hydroxy ketone. It derives from a rac-lactic acid.


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)\C=C\[C@]1([H])C(C)=CC(=O)CC1(C)C</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)\C=C\[C@]1([H])C(C)=CC(=O)CC1(C)C</smiles> is Gusanlungionoside A. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>CC1=CC=C(C=C1)C(=O)O</smiles> is a methylbenzoic acid in which the methyl substituent is located at position 4. It is a conjugate acid of a p-toluate.


The molecule <smiles>S1C2=C(CCCC2)C=3C1=NC=NC3N/N=C/C4=CC(OC)=C(O)C=C4</smiles> <smiles>S1C2=C(CCCC2)C=3C1=NC=NC3N/N=C/C4=CC(OC)=C(O)C=C4</smiles> is Exo2. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)/C(=C\\4/[C@H]([C@@H](C(=N4)/C=C\\5/C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)/[C@H](C3=O)C(=O)OC)C</smiles> is a member of biladienes. It derives from a biladiene-ab. It is a conjugate acid of a red chlorophyll catabolite(2-).


The molecule <smiles>CCCCCC(=O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O</smiles> <smiles>CCCCCC(=O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydro-15-oxolipoxin A4; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , oxo fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O</smiles> is dianion of alpha-D-ribose 1-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an alpha-D-ribose 1-phosphate.


The molecule <smiles>COc1c(cc(O)c2c1oc1cc(O)c(O)cc21)-c1ccc(O)c(O)c1</smiles> <smiles>COc1c(cc(O)c2c1oc1cc(O)c(O)cc21)-c1ccc(O)c(O)c1</smiles> is A member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 3,4-dihydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of Penicillium metabolite . It is also related to or classified as polyphenol , aromatic ether , dibenzofurans .


The molecule <smiles>C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is A member of the class of  phosphocholines that is the choline ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has the role of psychotropic drug . It has the role of neuroprotective agent . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is CDP . It is also related to or classified as nucleotide-(amino alcohol)s , phosphocholines .


The molecule <smiles>C1(=NN=NN1N)N</smiles> is a member of the class of tetrazoles that is 1H-tetrazole substituted by amino groups at positions 1 and 5 respectively. It has a role as a metabolite. It is a member of tetrazoles and an aromatic amine. It derives from a hydride of a 1H-tetrazole.


The molecule <smiles>C[C@@]1(C2CCC3CC2(CC3(CO)O)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)OC)O</smiles> is a polycyclic cage compound that is the methyl ester derivative of the dihydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a diol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.


The molecule <smiles>CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O</smiles> <smiles>CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 15-oxolipoxin A4; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , oxo fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O</smiles> is a GDP-L-fucose in which the anomeric oxygen is on the same side of the fucose ring as the methyl substituent. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of a GDP-beta-L-fucose(2-).


The molecule <smiles>COc1c(cc(O)c2c3cc(O)c(O)cc3oc12)-c1ccc(O)cc1</smiles> <smiles>COc1c(cc(O)c2c3cc(O)c(O)cc3oc12)-c1ccc(O)cc1</smiles> is A member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 4-hydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of Penicillium metabolite . It is also related to or classified as polyphenol , aromatic ether , dibenzofurans .


The molecule <smiles>COC(=O)[C@@H](N)Cc1ccccc1</smiles> <smiles>COC(=O)[C@@H](N)Cc1ccccc1</smiles> is an alpha-amino acid ester that is the methyl ester of L-phenylalanine. It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@@H](O2)OCCCCCCSSCCCCCCO[C@H]3[C@@H]([C@H]([C@@H]4[C@H](O3)CO[C@@](O4)(C)C(=O)O)O)O)O)O)C(=O)O</smiles> is an oligosaccharide derivative consisting of two 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.


The molecule <smiles>C[C@H](CCC[C@@H](C)[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)CO</smiles> is a 26-hydroxycholesterol in which the 25-position has R-configuration. It has a role as an apoptosis inducer, a neuroprotective agent, a human metabolite and a mouse metabolite. It derives from a cholesterol.


The molecule <smiles>CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A 15-HETE(1-) that is the conjugate base of 15(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (5Z,8Z,11Z,13E)-15-HETE(1-)  .


The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N</smiles> is a pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic. It has a role as an antibacterial drug. It is a cephalosporin, a primary carboxamide and an organosulfonic acid.


The molecule <smiles>COc1c(O)c(c(O)cc1-c1ccc(O)c(O)c1)-c1ccc(O)c(O)c1</smiles> <smiles>COc1c(O)c(c(O)cc1-c1ccc(O)c(O)c1)-c1ccc(O)c(O)c1</smiles> is A para-terphenyl that is 6'-O-desmethylterphenyllin substituted by additional hydroxy groups at positions 3 and 3''. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of Penicillium metabolite . Its functional parent is terphenyllin . It is also related to or classified as guaiacols  . It is also related to or classified as benzenediols , para-terphenyl .


The molecule <smiles>C=1C(=C(C=CC1)C(=O)C2=CC(=C(C=C2)O)C=3C=CC=CC3)C(=O)O.C(C=1C=CC=CC1)(C2=CC=C(C=C2)Cl)OCCN3CCCCC3</smiles> <smiles>C=1C(=C(C=CC1)C(=O)C2=CC(=C(C=C2)O)C=3C=CC=CC3)C(=O)O.C(C=1C=CC=CC1)(C2=CC=C(C=C2)Cl)OCCN3CCCCC3</smiles> is cloperastine fendizoate. Its functional parent is benzoate . It is also related to or classified as N-oxyethylpiperidine .


The molecule <smiles>CC(C)CCCCC(=O)C1=C(COC1=O)COP(=O)([O-])[O-]</smiles> is a (4-alkanoyl-5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate(2-) obtained by deprotonation of the phosphate OH groups of [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate; major species at pH 7.3. It is a conjugate base of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate.


The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC=O</smiles> <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC=O</smiles> is A leukotriene anion that is the conjugate base of 20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as omega-oxo fatty acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion , leukotriene anion .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\C(=O)[C@H](C/C=C\\CCC(=O)O)O)O</smiles> is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7 and 17 positions as well as an oxo group at the 8-position (the 7S,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a diol, an oxo fatty acid, an enone, a secondary alpha-hydroxy ketone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of an 8-oxoresolvin D1(1-).


The molecule <smiles>C/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/CO</smiles> is an organophosphate oxoanion that is the trianion of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as an epitope and a phosphoantigen. It is a conjugate base of a (2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate.


The molecule <smiles>COc1c(O)c(c(O)cc1-c1ccc(O)cc1)-c1ccc(O)c(O)c1</smiles> <smiles>COc1c(O)c(c(O)cc1-c1ccc(O)cc1)-c1ccc(O)c(O)c1</smiles> is A para-terphenyl that is 6'-O-desmethylterphenyllin substituted by a hydroxy group at position 3.  Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of Penicillium metabolite . Its functional parent is terphenyllin . It is also related to or classified as guaiacols  . It is also related to or classified as benzenediols , para-terphenyl .


The molecule <smiles>CC(=O)NC1=CC=CC2=C1C3=CC=CC=C3C2</smiles> is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is replaced by a 9H-fluoren-4-yl group. It has a role as a mitogen. It is a member of acetamides and a member of fluorenes.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=C(C=CC=C4)C)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=C(C=CC=C4)C)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-methylbenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is o-toluate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN(C[C@@H](O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F.OP(=O)(O)O.OP(=O)(O)O</smiles> is a phosphate salt obtained by reaction sonidegib with two equivalent of phosphoric acid. Used for treatment of locally advanced basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist and a Hedgehog signaling pathway inhibitor. It contains a sonidegib.


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a phenyl acetate resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid. It is a member of phenyl acetates and a member of nitrobenzenes. It derives from a 4-nitrophenol.


The molecule <smiles>C(CC/C=C\C/C=C/C=C/[C@H](CCCCC)O)C(=O)[O-]</smiles> <smiles>C(CC/C=C\C/C=C/C=C/[C@H](CCCCC)O)C(=O)[O-]</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HHTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CCC(=C)C=C)(CCCC2(C)C)C</smiles> is a diterpene derived from labdane by dehydrogenation across the C(7)-C(8), C(13)-C(16) and C(14)-C(15) bonds. It derives from a hydride of a labdane.


The molecule <smiles>COc1c(O)c(c(O)cc1-c1ccc(O)cc1)-c1ccc(O)cc1</smiles> <smiles>COc1c(O)c(c(O)cc1-c1ccc(O)cc1)-c1ccc(O)cc1</smiles> is A para-terphenyl that is the 6'-O-desmethyl deriavtive of  terphenyllin. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of Penicillium metabolite . Its functional parent is terphenyllin . It is also related to or classified as guaiacols  . It is also related to or classified as resorcinols , para-terphenyl .


The molecule <smiles>COC(=O)C1=C2C(=CC=C1)OC3=CC(=CC(=C3C2=O)O)CO</smiles> is a member of the class of xanthones that is methyl 9-oxo-9H-xanthene-1-carboxylate substituted by a hydroxy group at position 8 and a hydroxymethyl group at position 6. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, an aromatic ester and a member of phenols.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1([C@]4(C)CO)OC(=O)C)O)C</smiles> is a phorbol ester that consists of 16-hydroxyphorbol bearing O-hexadecanoyl (palmitoyl) and O-decanoyl substituents at position 12 and 13 respectively. It is a phorbol ester and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C</smiles> is a pentacyclic triterpenoid natural product found particularly in Azadirachta indica and Cedrela odorata. It has a role as an antimalarial, an antineoplastic agent, a Hsp90 inhibitor and a plant metabolite. It is a limonoid, an acetate ester, an epoxide, an enone, a member of furans, a pentacyclic triterpenoid, an organic heteropentacyclic compound and a lactone.


The molecule <smiles>CCCCCC(O)\C=C\C=C\C\C=C\CCCC(O)=O</smiles> <smiles>CCCCCC(O)\C=C\C=C\C\C=C\CCCC(O)=O</smiles> is A trienoic fatty acid that consists of heptadeca-5,8,10-trienoic acid bearing an additional 12-hydroxy substituent. It has the role of metabolite . Its functional parent is heptadecanoic acid .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , trienoic fatty acid .


The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a naphthol in which the hydroxy substituent is at C-1 with nitro groups at C-2 and -4. It has a role as a histological dye. It is a C-nitro compound and a member of naphthols.


The molecule <smiles>CC[C@H](C)C(=O)[C@@H]1[C@H]2[C@@H]3[C@@H](O)OC(C)=CC3=CC(=O)[C@]2(C)OC1=O</smiles> <smiles>CC[C@H](C)C(=O)[C@@H]1[C@H]2[C@@H]3[C@@H](O)OC(C)=CC3=CC(=O)[C@]2(C)OC1=O</smiles> is an  azaphilone that is 9a,9b-dihydro-1H-furo[2,3-h]isochromene-6,8(6aH,9H)-dione substituted by a hydroxy group at position 1, methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has the role of Penicillium metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone .


The molecule <smiles>C=1C(=CC=C(C1)OS([O-])(=O)=O)C(=O)C</smiles> <smiles>C=1C(=CC=C(C1)OS([O-])(=O)=O)C(=O)C</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 4-acetylphenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5</smiles> is a heterotricyclic compound based on a 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a and methoxy groups at C-6 and C-8. A platelet aggregation inhibitor found in Aglaia elliptifolia and Aglaia odorata. It has a role as a metabolite and a platelet aggregation inhibitor. It is an organic heterotricyclic compound and a methyl ester.


The molecule <smiles>[H][C@@]12[C@@H](CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\C)=C\C</smiles> <smiles>[H][C@@]12[C@@H](CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\C)=C\C</smiles> is A but-2-enoate ester obtained by formal condensation of the carboxy group of (2E)-2-methylbut-2-enoic acid with the 1-hydroxy group of (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol. It is also related to or classified as pyrrolizines , but-2-enoate ester .


The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1[C@H]([C@H]2CC4=C3NC5=CC=CC=C45)CO</smiles> is an indole alkaloid that is sarpagan bearing a hydroxy group at position 17. It is an indole alkaloid, a primary alcohol and a tertiary amino compound. It derives from a sarpagan.


The molecule <smiles>CC[C@H](C)C(=O)[C@@H]1[C@H]2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O</smiles> <smiles>CC[C@H](C)C(=O)[C@@H]1[C@H]2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O</smiles> is an  azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has the role of Penicillium metabolite .  It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone .


The molecule <smiles>CC(=O)c1c(O)cc(O)cc1O</smiles> <smiles>CC(=O)c1c(O)cc(O)cc1O</smiles> is A benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides. It has the role of MALDI matrix material . It has the role of plant metabolite . It is also related to or classified as benzenetriol , methyl ketone , aromatic ketone .


The molecule <smiles>O(C=1C=C(CCC=O)C=CC1O)C</smiles> <smiles>O(C=1C=C(CCC=O)C=CC1O)C</smiles> is Dihydroconiferyl aldehyde. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1=CSC=N1</smiles> is a 1,3-thiazole substituted by a methyl group at position 4. It has a role as a Maillard reaction product.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA.


The molecule <smiles>[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O</smiles> <smiles>[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O</smiles> is the mono-anion resulting from the removal of a proton from one of the carboxyic acid groups of ertapenem. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)[O-]</smiles> <smiles>C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)[O-]</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as prostaglandin carboxylic acid anion , oxylipin anion .


The molecule <smiles>C(CCCC(=O)[O-])CCC(CC(=O)[O-])O</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-hydroxysebacic acid. It is a 3-hydroxysebacate, a dicarboxylic acid dianion and a 3-hydroxydicarboxylate(2-). It is a conjugate base of a 3-hydroxysebacic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an alpha-D-Galp-(1->3)-D-Manp in which the mannopyranose moiety has beta- configuration at the anomeric centre. It has a role as an epitope.


The molecule <smiles>CC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O</smiles> <smiles>CC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O</smiles> is an  azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hydroxy group at position 7, methyl groups at positions 3 and 7 and a 3-methyl-2-oxopentyl group at position 8. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has the role of Penicillium metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as enone  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as isochromenes , azaphilone .


The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is an anthracycline cation that is the conjugate acid of doxorubicin, arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of doxorubicin . It is also related to or classified as anthracycline cation .


The molecule <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])O)[H])[H]</smiles> <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])O)[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the leaves of Strychnos icaja. It has the role of plant metabolite . It is also related to or classified as secondary alcohol  .     It is also related to or classified as delta-lactam  . It is also related to or classified as cyclic ketone , tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid .


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)CCC4=CC(=C(C=C4)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of dihydrocaffeic acid. It derives from a 3-(3,4-dihydroxyphenyl)propanoic acid. It is a conjugate acid of a dihydrocaffeoyl-CoA(4-).


The molecule <smiles>C1=2C(C=CC=C1)=[NH+]C(=CC2)/C=C/C=3C(=CC=CC3)O</smiles> <smiles>C1=2C(C=CC=C1)=[NH+]C(=CC2)/C=C/C=3C(=CC=CC3)O</smiles> is an organic cation resulting from the protonation of the nitrogen of quininib. The major species below pH 4. It is a conjugate acid of quininib . It is also related to or classified as organic cation .


The molecule <smiles>CC(C)CCCC(C)CCC([O-])=O</smiles> <smiles>CC(C)CCCC(C)CCC([O-])=O</smiles> is A branched-chain saturated fatty acid anion that is nonanoate with methyl branches at C-4 and C-8. Major species at pH 7.3.  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as branched-chain saturated fatty acid anion .


The molecule <smiles>CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O</smiles> is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.


The molecule <smiles>COc1ccc(cc1O)-c1cc(=O)oc2cc(OC)c(O)cc12</smiles> <smiles>COc1ccc(cc1O)-c1cc(=O)oc2cc(OC)c(O)cc12</smiles> is melannein. It has the role of metabolite . It is also related to or classified as neoflavonoid .


The molecule <smiles>C[C@@H](C(=O)N)[NH3+]</smiles> is an organic cation that is the conjugate acid of L-alaninamide, obtained by protonation of the gamma-amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a L-alaninamide.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as gamma-linolenoyl (6Z,9Z,12Z-octadecatrienoyl). It derives from a gamma-linolenic acid. It is a conjugate acid of a gamma-linolenoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O)O</smiles> is prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins. It has a role as an oxytocic, a human metabolite and a mouse metabolite. It is a conjugate acid of a prostaglandin E2(1-).


The molecule <smiles>[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1</smiles> <smiles>[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1</smiles> is an organic sodium salt that is the monosodium salt of sulfacetamide. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor . It is also related to or classified as organic sodium salt .


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


The molecule <smiles>CC1(C(NC(=O)C1=N)CC2=CC=C(C=C2)O)C</smiles> is a member of the class of pyrrolidin-2-ones that is 3-iminopyrrolidin-2-one which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a member of phenols and a member of pyrrolidin-2-ones.


The molecule <smiles>COC1=CC(=O)C(=CC1=O)[C@@H](C=C)c1ccc(OC)c(O)c1</smiles> <smiles>COC1=CC(=O)C(=CC1=O)[C@@H](C=C)c1ccc(OC)c(O)c1</smiles> is S-3'-hydroxy-4,4'-dimethoxydalbergione. It has the role of metabolite . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as neoflavonoid .


The molecule <smiles>[H+].Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> <smiles>[H+].Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> is the cation resulting from the protonation of the imidazole group of butaconazole. It is a conjugate acid of butoconazole . It is also related to or classified as cation  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O</smiles> is a glycosyloxyflavone that consists of kaempferol attached to a 2-E-p-coumaroyl-alpha-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. Isolated from the flowers and fruits of Tetrapanax papyriferus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, a monosaccharide derivative and a glycosyloxyflavone. It derives from a trans-4-coumaric acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-11,14,17-trienoic acid with ammonia. It derives from an all-cis-icosa-11,14,17-trienoic acid.


The molecule <smiles>C=1C(=CC=C(C1)OS(O)(=O)=O)C(=O)C</smiles> <smiles>C=1C(=CC=C(C1)OS(O)(=O)=O)C(=O)C</smiles> is an aryl sulfate that is 4-acetylphenol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 4'-hydroxyacetophenone . It is a conjugate acid of 4-acetylphenyl sulfate . It is also related to or classified as acetophenones , aryl sulfate .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CC(CCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is myristic acid in which one of the methylene hydrogens at position 13 is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a bacterial metabolite. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a 13-hydroxytetradecanoate.


The molecule <smiles>COc1ccc(cc1O)C(=O)c1cc(O)c(OC)cc1O</smiles> <smiles>COc1ccc(cc1O)C(=O)c1cc(O)c(OC)cc1O</smiles> is melanoxoin. It has the role of metabolite . It is also related to or classified as benzophenones .


The molecule <smiles>CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis. It has a role as a fundamental metabolite and a cofactor. It derives from a propionic acid. It is a conjugate acid of a pyruvate.


The molecule <smiles>CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C</smiles> is a member of the class of ergot alkaloids that is known to act on serotonin and dopamine receptors. It has a role as an antiparkinson drug, a dopamine agonist and a serotonergic antagonist. It is an ergot alkaloid and a member of sulfamides. It derives from a hydride of an ergoline.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and a hexadecanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])([O-])=O</smiles> is A 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-hexadecyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#17. It derives from an oscr#17. It is a conjugate acid of an oscr#17-CoA(4-).


The molecule <smiles>COc1cc(ccc1O)C1CCOc2cc(OC)c(O)cc12</smiles> <smiles>COc1cc(ccc1O)C1CCOc2cc(OC)c(O)cc12</smiles> is pterolinus J. It has the role of metabolite . It is also related to or classified as neoflavonoid .


The molecule <smiles>CC1=CC(=C(C=C1)C)C2=C(C3(CCC(CC3)OC)NC2=O)O</smiles> is an azaspiro compound that is spirotetramat in which the carbonate ester group has been hydrolysed to the corresponding hydroxy group. It is the active insecticide of the proinsecticicde spirotetramat. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an insecticide. It is an azaspiro compound, a member of benzenes, an organic hydroxy compound, an enol, a member of tetramic acids and an ether.


The molecule <smiles>CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate.


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin tetrasaccharide, an amino tetrasaccharide and an oligosaccharide sulfate.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-2,3-didehydropristanoyl-CoA; major species at pH 7.3. It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>S(OC=1C=C2OC(C3=CC(OS(O)(=O)=O)=C(OC)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2OC(C3=CC(OS(O)(=O)=O)=C(OC)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> is Luteolin 4'-methyl ether 7,3'-disulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCC1CCC(=O)O1</smiles> is a gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. It has a role as a flavouring agent, a food additive and an anticonvulsant. It is a gamma-lactone and a tetrahydrofuranone.


The molecule <smiles>COc1cc2c(cc1O)[C@H](C=C)[C@@]1(C[C@@]2(O)C(=O)C=C1OC)OC</smiles> <smiles>COc1cc2c(cc1O)[C@H](C=C)[C@@]1(C[C@@]2(O)C(=O)C=C1OC)OC</smiles> is an organic heterotricyclic compound found in Pterocarpus santalinus. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as phenols  .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as organic heterotricyclic compound , aromatic ether , cyclic ketone .


The molecule <smiles>O=C1C=C[C@H]2CO[C@@H]1O2</smiles> <smiles>O=C1C=C[C@H]2CO[C@@H]1O2</smiles> is levoglucosenone. It is also related to or classified as anhydrohexose  . It is also related to or classified as deoxyketohexose  .


The molecule <smiles>CC[NH+](CC)CCCC(C)NC1=C2C=CC(=CC2=[NH+]C=C1)Cl</smiles> is a quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug chloroquine. It is the major species at pH 7.3. It is a quinolinium ion and a tertiary ammonium ion. It is a conjugate acid of a chloroquine.


The molecule <smiles>CCCCCCC</smiles> is a straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). It has a role as a non-polar solvent and a plant metabolite. It is a volatile organic compound and an alkane.


The molecule <smiles>C1=CSC(=C1)C(=O)O</smiles> is a thiophenecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of a thiophene-2-carboxylate.


The molecule <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C([O-])=O</smiles> <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (+)-artemisinic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCC(=O)O)OO)O</smiles> is a hydroperoxy fatty acid that is (5E,7Z,10Z,13Z,15E,19Z)-docosa-5,7,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 4S-position and a hydroxy group at the 17R-position. It has a role as a metabolite. It is a hydroperoxy fatty acid and a hydroxydocosahexaenoic acid.


The molecule <smiles>COC1=CC(=O)C(=CC1(O)CC(C)=O)[C@@H](C=C)c1ccc(OC)c(O)c1</smiles> <smiles>COC1=CC(=O)C(=CC1(O)CC(C)=O)[C@@H](C=C)c1ccc(OC)c(O)c1</smiles> is A cyclic ketone that is cyclohexa-2,5-dien-1-one substituted by a methoxy group at position 5, a 2-oxopropyl group at position 4, a hydroxy group at position 4 and a prop-2-en-1-yl group at position 2 which in turn is substituted by s a 3-hydroxy-4-methoxyphenyl group at position 1 . It has been isolated from Pterocarpus santalinus. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , cyclic ketone .


The molecule <smiles>CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is hexanoyl-CoA . Its functional parent is 3-oxohexanoic acid . It is a conjugate acid of 3-oxohexanoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .


The molecule <smiles>Clc1ccc(Cl)c(Cl)c1Cl</smiles> <smiles>Clc1ccc(Cl)c(Cl)c1Cl</smiles> is A  tetrachlorobenzene carrying chloro groups at positions 1, 2 , 3 and 4. It is also related to or classified as tetrachlorobenzene  .


The molecule <smiles>C1=CC(=CC(=C1)Cl)C(=O)O</smiles> is a monochlorobenzoic acid carrying a chloro substituent at position 3. It has a role as a drug metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-chlorobenzoate.


The molecule <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)CO</smiles> <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)CO</smiles> is A monocarboxylic acid that is prop-2-en-1-ol acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It is also related to or classified as primary allylic alcohol  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)[O-]</smiles> is a flavonoid oxoanion that is the conjugate base of 4',5,7-trihydroxy-3'-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a 4',5,7-trihydroxy-3'-methoxyflavone.


The molecule <smiles>COc1ccc(cc1O)[C@H](C=C)c1cc(O)c(OC)cc1O</smiles> <smiles>COc1ccc(cc1O)[C@H](C=C)c1cc(O)c(OC)cc1O</smiles> is A member of the class of  hydroquinones that is benzene-1,4-diol substituted by a methoxy group at position 5 and a prop-en-1-yl group at position 2 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as hydroquinones  . It is also related to or classified as aromatic ether .


The molecule <smiles>COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2cc1OC</smiles> <smiles>COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2cc1OC</smiles> is brucine. It is also related to or classified as organic heteroheptacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O)C)CO)O)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside.


The molecule <smiles>CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O</smiles> is a 1,3-thiazolium cation that is 1,3-thiazol-3-ium substituted by a methyl group at position 4, a (4-amino-2-methylpyrimidin-5-yl)methyl group at position 3, a 3-carboxy-1-hydroxypropyl at position 2 and a 2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl group at position 5. It has a role as a human metabolite and a mouse metabolite.


The molecule <smiles>OC(=O)c1cc(ccc1O)N=Nc1ccc(O)c(c1)C(O)=O</smiles> <smiles>OC(=O)c1cc(ccc1O)N=Nc1ccc(O)c(c1)C(O)=O</smiles> is an azobenzene that consists of two molecules of 4-aminosalicylic acid joined by an azo linkage. A prodrug for mesalazine, an anti-inflammatory drug, it is used (as the disodium salt) in the treatment of inflammatory bowel disease. It has the role of non-steroidal anti-inflammatory drug . It has the role of prodrug . Its functional parent is salicylic acid . It is a conjugate acid of olsalazine(2-) . It is also related to or classified as azobenzenes  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC</smiles> is an organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor and an antineoplastic agent. It is an indolocarbazole, an organic heterooctacyclic compound, a member of benzamides and a gamma-lactam. It derives from a staurosporine.


The molecule <smiles>CCCC/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-3-oxohexadecenoyl-CoA.


The molecule <smiles>COC(=O)c1cc(O)c(cc1O)[C@@H](C=C)c1ccc(OC)c(O)c1</smiles> <smiles>COC(=O)c1cc(O)c(cc1O)[C@@H](C=C)c1ccc(OC)c(O)c1</smiles> is A  benzoate ester that is methyl 2,5-dihydroxybenzoate substituted by a prop-2-en-1-yl group at position 4 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl substituent at position 1. It has been isolated from Pterocarpus santalinus. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as hydroquinones  . It is also related to or classified as aromatic ether , benzoate ester .


The molecule <smiles>CC(C)(/C=C\\C1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)O</smiles> is a monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, a hydroxy group at position 7 and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and a tertiary alcohol. It derives from a (2S)-flavanone.


The molecule <smiles>C/C(=N\\OCC1=CC=CC=C1/C(=C\\OC)/C(=O)OC)/C=C/C2=CC=C(C=C2)Cl</smiles> is an enoate ester that is the methyl ester of (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoic acid. A fungicide used for control of leaf blotch, leaf rust and powdery mildew on wheat and other fungal diseases on cucumbers, tomatoes and grapes. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an oxime O-ether, a member of monochlorobenzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent.


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C=2C(C3=C(OC2C4=CC=C(O)C=C4)C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)C=C3O)=O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C=2C(C3=C(OC2C4=CC=C(O)C=C4)C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)C=C3O)=O</smiles> is A glycosyloxyflavone that is kaempferol having two beta-D-glucosyl residues attached at positions O-3 and O-7. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of trypanocidal drug . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as dihydroxyflavone , kaempferol O-glucoside .


The molecule <smiles>CC(\C=C\C=C1\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>CC(\C=C\C=C1\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion which is the trianion obtained by the deprotonation of the sulfo groups of tetrasulfocyanine acid. It is also related to or classified as organosulfonate oxoanion  .


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)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>COc1ccc(cc1O)[C@H]1Oc2cc(OC)c(O)cc2[C@@H]1C</smiles> <smiles>COc1ccc(cc1O)[C@H]1Oc2cc(OC)c(O)cc2[C@@H]1C</smiles> is Melanoxin, (-)-. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3OC2=O</smiles> is a benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has a role as a plant metabolite.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 40:0(1-).


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A purine nucleoside in which guanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It inhibits DNA synthesis and causes cell death. It has the role of antineoplastic agent . It has the role of DNA synthesis inhibitor . It is also related to or classified as purine nucleoside , beta-D-arabinoside .


The molecule <smiles>C1CN(CCN1)CC2=CC=CC=C2</smiles> is a tertiary amino compound that is piperazine substituted by a benzyl group at position 1. It is a serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist.


The molecule <smiles>COc1ccc(cc1O)-c1oc2cc(OC)c(O)cc2c1C</smiles> <smiles>COc1ccc(cc1O)-c1oc2cc(OC)c(O)cc2c1C</smiles> is Dehydromelanoxin. It has the role of metabolite . It is also related to or classified as benzofurans .