The molecule <smiles>CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C</smiles> <smiles>CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C</smiles> is A 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 17beta positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with delayed bone growth. It has the role of anabolic agent . It is also related to or classified as tertiary alcohol  . It is also related to or classified as 17beta-hydroxy steroid  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)[C@H](C)[NH3+]</smiles> is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxy-3-dehydrosphinganine; major species at pH 7.3. It is a cationic sphingoid and a Deoxysphingoid base. It is a conjugate acid of a 1-deoxy-3-dehydrosphinganine.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#16 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#16.


The molecule <smiles>Nc1nc(F)nc2nc[nH]c12</smiles> <smiles>Nc1nc(F)nc2nc[nH]c12</smiles> is an organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine. It has the role of antineoplastic agent .  It is also related to or classified as organofluorine compound  . It is also related to or classified as purines .


The molecule <smiles>CO/N=C(/C1=CC=CO1)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O</smiles> is a 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain. It has a role as a drug allergen. It is a 3-(carbamoyloxymethyl)cephalosporin, a member of furans and an oxime O-ether.


The molecule <smiles>C1(=CC(=O)C(=CC1=O)OC)[C@H]([C@H](C=2C=CC(OC)=C(C2)O)O)C</smiles> <smiles>C1(=CC(=O)C(=CC1=O)OC)[C@H]([C@H](C=2C=CC(OC)=C(C2)O)O)C</smiles> is A member of the class of 1,4-benzoquinones that is substituted by a methoxy group at position 5 and a propan-2-yl group at position 2 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl groups 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 1,4-benzoquinones  . It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether .


The molecule <smiles>O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC=2C(=CC(OC)=C(O)C2)C=3OC=4C(C(=O)C3OC)=C(O)C=C(OC)C4)[C@@H]5OC([C@H](O)[C@H](O)C5O)CO</smiles> <smiles>O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC=2C(=CC(OC)=C(O)C2)C=3OC=4C(C(=O)C3OC)=C(O)C=C(OC)C4)[C@@H]5OC([C@H](O)[C@H](O)C5O)CO</smiles> is 5,2',4'-Trihydroxy-3,7,5'-trimethoxyflavone 2'-galactosyl-(1->4)-glucoside. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O</smiles> is a fluorinated steroid, a cyclic ketal, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It has a role as an immunosuppressive agent, an anti-inflammatory drug and an anti-asthmatic drug.


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


The molecule <smiles>CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1</smiles> <smiles>CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1</smiles> is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-leucyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the acetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has the role of antineoplastic agent . It has the role of anti-estrogen . It has the role of gonadotropin releasing hormone agonist . It is also related to or classified as oligopeptide  .


The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3C2(C4=CC=C(C=C4)O)C5=CC=C(C=C5)O</smiles> is a member of the class of fluorenes that is 9H-fluorene in which both of the hydrogens at position 9 have been replaced by p-hydroxyphenyl groups. It has a role as an anti-estrogen. It is a member of fluorenes and a polyphenol.


The molecule <smiles>COC1=CC(=O)C2(OC2C1=O)C(C)C(O)c1ccc(OC)c(O)c1</smiles> <smiles>COC1=CC(=O)C2(OC2C1=O)C(C)C(O)c1ccc(OC)c(O)c1</smiles> is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a methoxy group at position 4 and a propan-2-yl group at position 1 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl group at position 1. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as epoxide  . It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether , cyclic ketone .


The molecule <smiles>OC(=O)\C=C\C=C\C(O)=O</smiles> <smiles>OC(=O)\C=C\C=C\C(O)=O</smiles> is the trans,trans-isomer of muconic acid. It is metabolite of benzene in humans and serves as a biomarker of occupational exposure to benzene. It has the role of biomarker . It has the role of human xenobiotic metabolite . It is a conjugate acid of (2E,4E)-5-carboxypenta-2,4-dienoate . It is also related to or classified as muconic acid  .


The molecule <smiles>C1CCC(CC1)NS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of cyclohexylsulfamic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a cyclohexylsulfamic acid.


The molecule <smiles>C[NH+]1CC[C@]23[C@@H]4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4</smiles> is the trialkylammonium ion resulting from the protonation of the amino group of neopinone. It is a conjugate acid of a neopinone.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/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#3. It derives from an oscr#3. It is a conjugate acid of an oscr#3-CoA(4-).


The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)O</smiles> is a tropane alkaloid that consists of tropane bearing carboxy and hydroxy substituents at positions 2 and 3 respectively and having (1R,2R,3S,5S)-configuration. It is both a metabolite of and a precursor to cocaine. It has a role as a metabolite and a mouse metabolite. It is a tropane alkaloid and a 2-hydroxy monocarboxylic acid.


The molecule <smiles>CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C/c1ccc(cc1)S(C)(=O)=O</smiles> <smiles>CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C/c1ccc(cc1)S(C)(=O)=O</smiles> is A sulfone metabolite of sulindac that inhibits cell growth by inducing apoptosis independently of cyclooxygenase inhibition. It inhibits the development and induces regression of premalignant adenomatous polyps.  Lipoxygenase and Cox-2 inhibitor. It has the role of cyclooxygenase 2 inhibitor . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It has the role of apoptosis inducer . Its functional parent is sulindac .  It is also related to or classified as sulfone  . It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC(C)(C)NC[C@@H](COC1=CC=CC2=C1C[C@@H]([C@@H](C2)O)O)O</smiles> is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2S,3R,2'R)-nadolol.


The molecule <smiles>CC1=C2C(=CC(=C1OC)O)[C@@]3(CC[C@]4([C@@H]5C[C@](CC[C@@]5(CC[C@@]4(C3=CC2=O)C)C)(C)C(=O)O)C)C</smiles> is a pentacyclic triterpenoid with formula C30H40O5, originally isolated from Tripterygium doianum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid, a cyclic terpene ketone, an enone, an aromatic ether and a member of phenols.


The molecule <smiles>COc1ccc(cc1O)[C@H]1Oc2cc(OC)c(OC)cc2[C@@H]1C</smiles> <smiles>COc1ccc(cc1O)[C@H]1Oc2cc(OC)c(OC)cc2[C@@H]1C</smiles> is A member of the class of  1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by methoxy groups at positions 5 and 6, a methyl group at position 3 and a 3-hydroxy-4-methoxyphenyl group at position 2. It is isolated from Pterocarpus santalinus. 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 , 1-benzofurans .


The molecule <smiles>[H][N-][N--]</smiles> <smiles>[H][N-][N--]</smiles> is diazanetriide. It is a conjugate acid of dinitride(4-) . It is also related to or classified as nitrogen hydride .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)[C@@H](CCC(C)(C)O)O</smiles> is a 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta, 14alpha, 22 pro-R and 25 positions. It is a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It is a conjugate acid of a 2-deoxyecdysone 22-phosphate(2-). It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(=C)CCC=C(C)C)C</smiles> is a diterpenoid that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by methyl groups at positions 4a and 8 and a 6-methylhepta-1,5-dien-2-yl group at position 2 (the 2S,4aR,8aR-stereoisomer). It has been isolated from from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbobicyclic compound and a member of octahydronaphthalenes.


The molecule <smiles>CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O</smiles> <smiles>CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O</smiles> is an amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARalpha agonist. It has the role of antineoplastic agent . It has the role of retinoic acid receptor alpha/beta agonist . It is also related to or classified as tetralins , amidobenzoic acid .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=C(C=C2)C(F)(F)F)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-[(4-trifluoromethyl)phenyl]octanoyl group attached to the nitrogen. It is a glycophytoceramide and an alpha-D-galactose.


The molecule <smiles>COc1cc2oc(c(C)c2cc1O)-c1ccc(O)cc1</smiles> <smiles>COc1cc2oc(c(C)c2cc1O)-c1ccc(O)cc1</smiles> is pterolinus B. It has the role of metabolite . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , 1-benzofurans .


The molecule <smiles>C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 5, 2', and 4' positions have been replaced by bromines.


The molecule <smiles>Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c2ccccc2)cc1</smiles> <smiles>Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c2ccccc2)cc1</smiles> is an azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behaviour. It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist .    It is also related to or classified as organofluorine compound  . It is also related to or classified as piperidines , aromatic ether , azaspiro compound , tertiary amino compound .


The molecule <smiles>CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCN</smiles> is a sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)naphthalene-1-sulfonic acid with one of the amino groups of cadaverine. It has a role as a fluorochrome, a protective agent and an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a sulfonamide, an aminonaphthalene, a tertiary amino compound and a primary amino compound. It derives from a cadaverine.


The molecule <smiles>COc1ccc(cc1O)-c1c(C)oc2cc(OC)c(O)cc12</smiles> <smiles>COc1ccc(cc1O)-c1c(C)oc2cc(OC)c(O)cc12</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-hydroxy-4-methoxyphenyl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , 1-benzofurans .


The molecule <smiles>[K+].COc1cc(ccc1O)S([O-])(=O)=O</smiles> <smiles>[K+].COc1cc(ccc1O)S([O-])(=O)=O</smiles> is an organic potassium salt having 4-hydroxy-3-methoxybenzene-1-sulfonate as the counterion. Commonly used as an expectorant. It has the role of expectorant . It is also related to or classified as potassium salt , organosulfonate salt .


The molecule <smiles>C1=CC2=C(C=C1NC(=O)CCCC(=O)O)NC(=N2)N</smiles> is a dicarboxylic acid monoamide obtained by formal condensation of the 6-amino group of 2,6-diaminobenzimidazole with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is a monocarboxylic acid, a member of benzimidazoles and a dicarboxylic acid monoamide. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid zwitterion.


The molecule <smiles>CC(=O)N/C=C(/C(CO)C(=O)[O-])\\C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid. It derives from a succinate(2-). It is a conjugate base of a 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid.


The molecule <smiles>[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC([O-])=O)C(C3C)=[N+]41)=C(CCC([O-])=O)[C@]6(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C</smiles> <smiles>[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC([O-])=O)C(C3C)=[N+]41)=C(CCC([O-])=O)[C@]6(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-7. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>OC=1C=2C3=C(C=CC2C4=CC=CC=C4)C(=O)C=CC3=CC1O</smiles> <smiles>OC=1C=2C3=C(C=CC2C4=CC=CC=C4)C(=O)C=CC3=CC1O</smiles> is 5,6-Dihydroxy-7-phenyl-1H-phenalen-1-one. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C[C@H]\\1CC/C=C(/CC[C@H](/C=C1)C(C)(C)O)\\C</smiles> is a germacrane sesquiterpenoid obtained from germacrane by hydroxylation at C(11) together with dehydrogenation across the C(1)-C(10) and C(5)-C(6) bonds. It is a germacrane sesquiterpenoid and a tertiary alcohol.


The molecule <smiles>OC(=O)C(Cl)Br</smiles> <smiles>OC(=O)C(Cl)Br</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by chlorine. A low-melting (27.5-31.5degreeC), hygroscopic crystalline solid, it can be formed during the disinfection (by chlorination) of water that contains bromide ions and organic matter, so can occur in drinking water as a byproduct of the disinfection process. It is also related to or classified as 2-bromocarboxylic acid  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC(C)(C)C1=C(C=CC(=C1)O)O</smiles> is a member of the class of hydroquinones in which one of the ring hydrogens of hydroquinone is replaced by a tert-butyl group. It has a role as a food antioxidant.


The molecule <smiles>COc1cc(C=O)cc(OC)c1O</smiles> <smiles>COc1cc(C=O)cc(OC)c1O</smiles> is A  hydroxybenzaldehyde that is 4-hydroxybenzaldehyde substituted by methoxy groups at positions 3 and 5. Isolated from Pisonia aculeata and Panax japonicus var. major, it exhibits hypoglycemic activity. It has the role of hypoglycemic agent . It has the role of plant metabolite . It is also related to or classified as hydroxybenzaldehyde  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#26 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#26 and a (3R)-3,15-dihydroxypentadecanoic acid. It is a conjugate acid of a bhos#26(1-).


The molecule <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O</smiles> <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O</smiles> is A monoterpenoid indole alkaloid that is brucine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . Its functional parent is brucine .    It is also related to or classified as hemiaminal  . It is also related to or classified as delta-lactam  . It is also related to or classified as aromatic ether , organic heteroheptacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride that has stearoyl as the acyl group. It has a role as an algal metabolite and a Caenorhabditis elegans metabolite.


The molecule <smiles>[Ca++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> <smiles>[Ca++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is inorganic nitrate salt of calcium. It has the role of fertilizer . It is also related to or classified as calcium salt , inorganic nitrate salt .


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


The molecule <smiles>COC(=O)\C=C\c1ccc(O)c(OC)c1</smiles> <smiles>COC(=O)\C=C\c1ccc(O)c(OC)c1</smiles> is A cinnamate ester that is the methyl ester of ferulic acid. It has been isolated from Pisonia aculeata. It has the role of plant metabolite . Its functional parent is trans-ferulic acid . It is also related to or classified as guaiacols  . It is also related to or classified as methyl ester  . It is also related to or classified as cinnamate ester .


The molecule <smiles>CC1=CC(=CC2=C1C=CC(=C2C(=O)O)O)OC</smiles> is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2, 5 and 7 by hydroxy, methyl and methoxy groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid, a member of naphthols and a methoxynaphthalene.


The molecule <smiles>C(CCCN)CCCN=C(N)N</smiles> is a member of the class of guanidines in which the imino hydrogen of guanidine itself has been replaced by a 7-aminoheptyl group. It is an inhibitor of deoxyhypusine synthase activity (GO:0034038). It has a role as an EC 2.5.1.46 (deoxyhypusine synthase) inhibitor and an antineoplastic agent. It is a member of guanidines and a primary amino compound.


The molecule <smiles>C1=COC=C1C=O</smiles> is an aldehyde that is furan substituted by a formyl group at position 3. It has a role as a metabolite. It is a member of furans and an aldehyde. It derives from a hydride of a furan.


The molecule <smiles>CSc1ccc2Sc3ccccc3CC([NH+]3CC[NH+](C)CC3)c2c1</smiles> <smiles>CSc1ccc2Sc3ccccc3CC([NH+]3CC[NH+](C)CC3)c2c1</smiles> is A doubly-charged organic cation arising from protonation of the two tertiary amino functions of methiothepin. It is a conjugate acid of methiothepin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO</smiles> is a lignan that is (+)-lariciresinol substituted by a methoxy group at position 5'. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a dimethoxybenzene and a member of phenols. It derives from a (+)-lariciresinol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O</smiles> is an aminoglycan consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an aminoglycan and a N-acylglucosamine.


The molecule <smiles>COc1ccc(CCNC(=O)\C=C\c2ccc(O)c(OC)c2)cc1O</smiles> <smiles>COc1ccc(CCNC(=O)\C=C\c2ccc(O)c(OC)c2)cc1O</smiles> is A member of the class of cinnamamides that is an enamide obtained by the formal condensation of ferulic acid with 4'-O-methyldopamine. It has been isolated from  Pisonia aculeata. It has the role of plant metabolite . Its functional parent is trans-ferulic acid . It is also related to or classified as guaiacols  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>CC[C@H]1C[C@@H](C)C(=O)\C=C\C(C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C</smiles> <smiles>CC[C@H]1C[C@@H](C)C(=O)\C=C\C(C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C</smiles> is A macrolide antibiotic that is tylactone having a beta-D-mycaminosyl residue attached at position 5. It has the role of metabolite . Its functional parent is tylactone .  It is also related to or classified as enone  . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).


The molecule <smiles>CCN(CC)CC#CCOC(=O)[C@@](C1CCCCC1)(C2=CC=CC=C2)O</smiles> is a 4-(diethylamino)but-2-yn-1-ol that has R configuration. It is responsible for virtually all of the antimuscarinic activity of (racemic) oxybutynin. It has a role as a cholinergic antagonist, a calcium channel blocker and a local anaesthetic. It is an enantiomer of an esoxybutynin.


The molecule <smiles>CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1</smiles> <smiles>CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1</smiles> is A dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has the role of geroprotector . It has the role of antipsychotic agent . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It is also related to or classified as aryl sulfide , dibenzothiepine , N-alkylpiperazine , tertiary amino compound .


The molecule <smiles>CCOP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of ethyl phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as an epitope, a phosphoantigen and a metabolite. It is a conjugate base of an ethyl hydrogen phosphate(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is octadecanoic acid (stearic acid) in which the hydrogens at position 2 have been replaced by an oxo group. It derives from an octadecanoic acid. It is a conjugate acid of a 2-oxooctadecanoate.


The molecule <smiles>Cc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O</smiles> <smiles>Cc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O</smiles> is A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 2' and methyl group at positions 6 and 8. It has been isolated from Pisonia aculeata. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as 2'-hydroxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>C(C(CCCCC)[NH3+])([O-])=O</smiles> <smiles>C(C(CCCCC)[NH3+])([O-])=O</smiles> is an alpha-amino acid zwitterion that is 2-aminoheptanoic 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 also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>C[C@@H]1[C@H](CC[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)[NH3+]</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of a dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose.


The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)[C@H]([C@@H](O2)C3=CC=CC=C3)O)C)O</smiles> is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone and a secondary alpha-hydroxy ketone.


The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3</smiles> is an atropine with a 2S-configuration. It derives from a (S)-tropic acid. It is a conjugate base of a (S)-atropinium.


The molecule <smiles>C(=O)(O)C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO</smiles> <smiles>C(=O)(O)C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO</smiles> is an oxo monocarboxylic acid that is (+)-7-isojasmonic acid in which one of the hydrogens of the side-chain methyl group is replaced by a hydroxy group. It has the role of jasmonates . It has the role of plant metabolite . Its functional parent is (+)-7-isojasmonic acid . It is a conjugate acid of tuberonate . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as oxo monocarboxylic acid , cyclopentanones .


The molecule <smiles>OC(=O)\C=C/C(O)=O.CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1</smiles> <smiles>OC(=O)\C=C/C(O)=O.CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1</smiles> is A maleate salt obtained by reaction of methiothepin with one equivalent of maleic acid. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has the role of antipsychotic agent . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It is also related to or classified as maleate salt .


The molecule <smiles>CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C</smiles> is a methyl ketone that is alpha-ionone in which a hydrogen at position 5 of the cyclohex-2-en-1-yl ring is substituted by a methyl group. It is a methyl ketone and an enone. It derives from an alpha-ionone.


The molecule <smiles>CC[C@H](C)C[C@@H](C1=NC(=C(O1)C2=CNC3=CC=CC=C32)C(=O)O)N(C)C</smiles> is an indole alkaloid isolated from the red alga Martensia fragilis and has been shown to inhibit lipid peroxidation. It has a role as a metabolite and an antioxidant. It is an indole alkaloid, a member of 1,3-oxazoles, a tertiary amino compound and a monocarboxylic acid.


The molecule <smiles>COc1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1</smiles> <smiles>COc1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 6. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has the role of antitubercular agent . It has the role of plant metabolite . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone .


The molecule <smiles>C1[C@@H]([C@@H]([C@H](OC1O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])O</smiles> <smiles>C1[C@@H]([C@@H]([C@H](OC1O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])O</smiles> is A thromboxane anion that is the conjugate base of thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as thromboxane anion .


The molecule <smiles>C[N+](C)(C)C(CCC(=O)[O-])OC(=O)CCCCCCC(=O)O</smiles> is an O-acylcarnitine having suberoyl (7-carboxyheptanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a suberic acid. It is a conjugate acid of an O-suberoylcarnitine(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=C(C=C2)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-[3-(4-methylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>OC(=O)c1ccc2[nH]cc(CCCC[NH+]3CCC(=CC3)c3ccccc3)c2c1</smiles> <smiles>OC(=O)c1ccc2[nH]cc(CCCC[NH+]3CCC(=CC3)c3ccccc3)c2c1</smiles> is an organic cation that is the conjugate acid of carmoxirole, arising from protonation of the tertiary amino group. It is a conjugate acid of carmoxirole . It is also related to or classified as organic cation , 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 (S)-imazamox with 1 mol eq. of ammonia. It is also related to or classified as ammonium salt .


The molecule <smiles>CC[C@H](C)/C=C(\\C)/C=C/C(=O)C1=C2C[C@H]([C@](C(=O)C2=CO1)(C)O)O</smiles> is a member of the class of 2-benzofurans that is 6,7-dihydro-2-benzofuran-4(5H)-one that is substituted at positions 5 and 6 by hydroxy groups, at position 5 by a methyl group and at position 1 by a (2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl group (the 5S,6R-diastereoisomer). A polyketide that was first obtained from the fungus Aspergillus nidulans by using a genomic mining approach. It has a role as an antineoplastic agent and a fungal metabolite. It is a member of 2-benzofurans, a tertiary alcohol, a secondary alcohol, a cyclic ketone, a diol, a polyketide and a tertiary alpha-hydroxy ketone.


The molecule <smiles>Cc1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>Cc1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A member of the class of chromones in which the 1,4-benzopyrone skeleton is substituted with a methyl group at position 2 and with hydroxy groups at positions 5 and 7.  A natural product, it is found in Pisonia aculeata. It has the role of plant metabolite . It is a conjugate acid of noreugenin(1-) . It is also related to or classified as chromones , resorcinols .


The molecule <smiles>[NH3+][C@@H](CS)C(=O)NCC([O-])=O</smiles> <smiles>[NH3+][C@@H](CS)C(=O)NCC([O-])=O</smiles> is the zwitterion of L-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C1N(C(=O)N=C1[O-])/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-].C1N(C(=O)N=C1[O-])/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+]</smiles> is a hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium. It has a role as a muscle relaxant. It contains a dantrolene sodium (anhydrous).


The molecule <smiles>OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1</smiles> <smiles>OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1</smiles> is an indolecarboxylic acid that is indole-5-carboxylic acid bearing an additional 4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl substituent at position 3. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has the role of antihypertensive agent . It has the role of platelet aggregation inhibitor . It has the role of dopamine agonist . It is also related to or classified as tetrahydropyridine , indolecarboxylic acid , tertiary amino compound .


The molecule <smiles>C1CCN[C@H](C1)C(=O)O</smiles> is the D-enantiomer of pipecolic acid. It has a role as a human metabolite. It is a conjugate base of a D-pipecolate. It is an enantiomer of a L-pipecolic acid.


The molecule <smiles>COc1cc(O)c2c(c1)oc(C)cc2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc(C)cc2=O</smiles> is A member of the class of  chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata. It has the role of plant metabolite . Its functional parent is chromone .  It is also related to or classified as phenols  . It is also related to or classified as chromones , aromatic ether .


The molecule <smiles>C[C@H](CCCC(CO)COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a steroid sulfate that is the sulfuric ester derivative of 5beta-cyprinol. It is a steroid sulfate, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 26-hydroxy steroid. It derives from a 5beta-cyprinol.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O</smiles> is a disaccharide consisting of beta-D-xylopyranose and D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is a glycoside and a glycosylglucose. It derives from a beta-D-xylose and a D-glucopyranose.


The molecule <smiles>CCCCC[C@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is a 13-HPODE(1-) that is the conjugate base of 13(R)-HPODE, obtained by deprotonation of the carboxylic acid function. Major microspecies at pH 7.3. It is a conjugate base of a (13R)-HPODE. It is an enantiomer of a 13(S)-HPODE(1-).


The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>Cl.OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1</smiles> <smiles>Cl.OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1</smiles> is A hydrochloride salt obtained by reaction of carmoxirole with one equivalent of hydrochloric acid. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has the role of antihypertensive agent . It has the role of platelet aggregation inhibitor . It has the role of dopamine agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H]1CC(=O)C2=C1[C@H]([C@@]3(CC[C@]2(OO3)C)C(C)C)O</smiles> is a sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7R,8R stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an organic peroxide, a member of azulenes, an enone, a secondary alcohol and a sesquiterpenoid.


The molecule <smiles>COc1cc(\C=C\C(=O)NC[C@H](O)c2ccc(O)cc2)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)NC[C@H](O)c2ccc(O)cc2)ccc1O</smiles> is A member of the class of cinnamamides that is an enamide obtained by the formal condensation of the amino group of  (R)-octopamine with the carboxy group of ferulic acid. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has the role of metabolite . It has the role of antitubercular agent . It has the role of plant metabolite . Its functional parent is trans-ferulic acid . Its functional parent is (R)-octopamine . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as phenols  . It is also related to or classified as cinnamamides , monomethoxybenzene .


The molecule <smiles>O(C(=O)CCCCCCCCCCCC(=O)C)C</smiles> <smiles>O(C(=O)CCCCCCCCCCCC(=O)C)C</smiles> is Methyl 13-oxotetradecanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C[C@H](C(C)C)[C@]1(CC[C@@]2(C3=C(CC[C@]2([C@@H]1C(=O)O)C)[C@]4(C[C@H]([C@@H](C([C@@H]4CC3)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)C)C)C</smiles> is a triterpene glycoside with strong antifungal activity against Aspergillus fumigatus and Candida albicans. It is isolated from natural Chaetomium sp.no.217. It has a role as an antimicrobial agent, an antifungal agent and a Chaetomium metabolite. It is a triterpenoid saponin, a monocarboxylic acid, an acetate ester and a monosaccharide derivative. It derives from a beta-D-glucose.


The molecule <smiles>C(CCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)O)N</smiles> is a glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of L-lysine. It has a role as an Escherichia coli metabolite. It is a fructosamine and a glyco-amino acid. It is a conjugate base of a fructosyllysine(1+). It is a conjugate acid of a fructosyllysinate.


The molecule <smiles>CN1C=C(N=C1)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 1-methyl-4-imidazoleacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 1-methyl-4-imidazoleacetic acid.


The molecule <smiles>CC(C)[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-valine; major species at pH 7.3. It is a tautomer of a L-valine.


The molecule <smiles>[H][C@]1(CC[NH2+]C[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1</smiles> <smiles>[H][C@]1(CC[NH2+]C[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1</smiles> is an organic cation that is the conjugate acid of paroxetine, arising from protonation of the piperidine nitrogen. It is a conjugate acid of paroxetine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCCC=C)NC(=O)C)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.


The molecule <smiles>COc1c2OCOc2cc2O[C@@H]([C@@H](O)C(=O)c12)c1ccccc1</smiles> <smiles>COc1c2OCOc2cc2O[C@@H]([C@@H](O)C(=O)c12)c1ccccc1</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 3, a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has the role of plant metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as monomethoxyflavanone , extended flavonoid .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)O)O</smiles> is a 1-(alk-1-enyl)-sn-glycero-3-phosphate in which the alkenyl group is specified as 1Z-octadecenyl. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phosphate(2-).


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 16-O-(beta-D-glucuronide)(1-).


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=C2[O-])C(=O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 1-hydroxy-2-naphthoic acid. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It derives from a 2-naphthoate. It is a conjugate base of a 1-hydroxy-2-naphthoic acid.


The molecule <smiles>Cc1nc2sccn2c(=O)c1CCN1CCC(CC1)=C(c1ccc(F)cc1)c1ccc(F)cc1</smiles> <smiles>Cc1nc2sccn2c(=O)c1CCN1CCC(CC1)=C(c1ccc(F)cc1)c1ccc(F)cc1</smiles> is A thiazolopyrimidine that is 5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one which is substituted at position 7 by a methyl group and at position 6 by a 2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl group. A potent and long-acting seratonin (5-hydroxytryptamine, 5-HT) antagonist of the subtype 5-HT2 (Ki = 0.39 nM), it is used in the treatment of a variety of disorders including anxiety, depression and schizophrenia. It has little sedative action. It has the role of antidepressant . It has the role of anxiolytic drug . It has the role of antipsychotic agent . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor .  It is also related to or classified as organofluorine compound  . It is also related to or classified as piperidines , thiazolopyrimidine .


The molecule <smiles>CNCC[C@@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl</smiles> is a hydrochloride obtained by reaction of (S)-fluoxetine with one equivalent of hydrochloric acid. It has a role as an antidepressant and a serotonin uptake inhibitor. It contains a (S)-fluoxetine(1+). It is an enantiomer of a (R)-fluoxetine hydrochloride.


The molecule <smiles>Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccccc1O</smiles> <smiles>Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccccc1O</smiles> is A trihydroxyflavanone that is demethoxymatteucinol with an additional hydroxy group at position 2'. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has the role of antitubercular agent . It has the role of plant metabolite . Its functional parent is matteucinol . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>O=C1OC(=O)C2=C1[C@@H](O)[C@@H](C(=C(C(=O)O)C[C@@H](C2)[C@@H](O)[C@H](O)CCCC)C(=O)O)[C@@H](O)CCCCCC</smiles> <smiles>O=C1OC(=O)C2=C1[C@@H](O)[C@@H](C(=C(C(=O)O)C[C@@H](C2)[C@@H](O)[C@H](O)CCCC)C(=O)O)[C@@H](O)CCCCCC</smiles> is Rubratoxin acid B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCOC(=O)/C(=C/C1=C(C=CC(=C1)N2C(=O)C3=C(C2=O)CCCC3)Cl)/Cl</smiles> is a carboxylic ester and organochlorine compound that is the ethyl ester of cinidon. It has a role as a herbicide. It is a member of isoindoles, a member of monochlorobenzenes and an ethyl ester.


The molecule <smiles>OC(=O)\C=C/C(O)=O.[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1</smiles> <smiles>OC(=O)\C=C/C(O)=O.[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1</smiles> is A maleate salt obtained by reaction of paroxetine with one equivalent of maleic acid. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has the role of antidepressant . It has the role of anxiolytic drug . It has the role of P450 inhibitor . It has the role of hepatotoxic agent . It has the role of serotonin uptake inhibitor . It is also related to or classified as maleate salt .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC(=O)COP(=O)(O)O</smiles> is a 1-acylglycerone 3-phosphate in which the acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoylglycerone 3-phosphate(2-).


The molecule <smiles>Cc1c(O)c(C)c2occc(=O)c2c1O</smiles> <smiles>Cc1c(O)c(C)c2occc(=O)c2c1O</smiles> is A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8 respectively. It has been isolated from Pisonia aculeata. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is chromone . It is also related to or classified as chromones , resorcinols .


The molecule <smiles>B(=O)[O-].[Na+]</smiles> is an inorganic sodium salt having metaborate as the counterion. It is an inorganic sodium salt and a member of borate salts.


The molecule <smiles>CCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 14:0. It derives from a tetradecanoate. It is a conjugate base of a 2-hydroxymyristic acid.


The molecule <smiles>CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O</smiles> <smiles>CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O</smiles> is A pyranoindolizinoquinoline that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by oxo groups at positions 3 and 14, and by an ethyl group and a hydroxy group at position 4 (the S enantiomer). It has the role of antineoplastic agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of genotoxin . It has the role of plant metabolite . It is also related to or classified as delta-lactone  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as quinoline alkaloid , pyranoindolizinoquinoline .


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)C4C(CCCC4O)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 2,6-dihydroxycyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It derives from a cyclohexane-1-carbonyl-CoA.


The molecule <smiles>C1CC[C@@]2([C@@H](CC[C@@H](CC)C)[C@H](CC[C@@]2([H])C1(C)C)C)C</smiles> <smiles>C1CC[C@@]2([C@@H](CC[C@@H](CC)C)[C@H](CC[C@@]2([H])C1(C)C)C)C</smiles> is labdane. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>CCCCCCCC/C=C\\C=C\\CC(=O)[O-]</smiles> is a long-chain unsaturated fatty acid anion that is the conjugate base of (3E,5Z)-tetradecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (3E,5Z)-tetradecadienoic acid.


The molecule <smiles>CCCCCCCCCCCCCC(=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>CCCCCCCCCCCCCC(=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 acyl-CoA oxoanion that is the tetraanion of myristoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@@H]1NCCC2=C1C=C(O)C(O)=C2</smiles> <smiles>C[C@@H]1NCCC2=C1C=C(O)C(O)=C2</smiles> is A 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol that has S-configuration. It has the role of human urinary metabolite . It is also related to or classified as 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol  .


The molecule <smiles>[NH2+]1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC(=C(C=C3)OC)O</smiles> <smiles>[NH2+]1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC(=C(C=C3)OC)O</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[O-]C(=O)C1=CC(=CC=C1O)C</smiles> <smiles>[O-]C(=O)C1=CC(=CC=C1O)C</smiles> is 5-methylsalicylate. Its functional parent is salicylate . It is also related to or classified as monohydroxybenzoate .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O)O</smiles> is an icosanoid that is (6E,8Z,11Z,13E)-icosatetraenoic acid substituted at positions 5 and 15 by oxo and hydroxy groups respectively. It has a role as a human xenobiotic metabolite. It is an icosanoid, a long-chain fatty acid, an oxo fatty acid, an enone, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>OC(C(O)=O)c1ccc(O)c(O)c1</smiles> <smiles>OC(C(O)=O)c1ccc(O)c(O)c1</smiles> is A catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of L-dopa. It has the role of antioxidant . It has the role of drug metabolite . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is mandelic acid . It is a conjugate acid of 3,4-dihydroxymandelate . It is also related to or classified as catechols  . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCC(=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>CCCCCCCCCCCC(=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 acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of lauroyl-CoA; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl</smiles> is a hydrochloride comprising equimolar amounts of moxifloxacin and hydrogen chloride. It has a role as an antibacterial drug. It contains a moxifloxacinium(1+).


The molecule <smiles>NC(=[NH2+])NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> <smiles>NC(=[NH2+])NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-succinyl-L-arginine, arising from 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 N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>O1[C@@H](O[C@@H]2[C@H](O)[C@@H](OC(O)[C@H]2O)C)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@@H]2[C@H](O)[C@@H](OC(O)[C@H]2O)C)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> is an aminotrisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and L-furopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is N-acetyllactosamine . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C[C@]12CC[C@H](C1)C([C@H]2O)(C)C</smiles> is a fenchane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 3 and 3 and a hydroxy group at position 2 (the 1S,2S,4R stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a fenchane monoterpenoid and a carbobicyclic compound.


The molecule <smiles>[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2</smiles> <smiles>[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2</smiles> is A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptomyces species. It is an antifungal antibiotic used for the treatment of topical fungal infections caused by a broad spectrum of fungal pathogens comprising yeast-like and filamentous species. It is also related to or classified as nystatins .


The molecule <smiles>COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(OC)=C(O)C=C1</smiles> <smiles>COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(OC)=C(O)C=C1</smiles> is A dimethoxyflavone that is luteolin in which the hydroxy groups at positions 7 and 3' are replaced by methoxy groups. It has the role of antioxidant . It has the role of antibacterial agent . It has the role of anti-allergic agent . It has the role of melanin synthesis inhibitor . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is 4',5,7-trihydroxy-3'-methoxyflavone . It is also related to or classified as dimethoxyflavone , dihydroxyflavone .


The molecule <smiles>COC(=O)CSC1=NC=NC2=C1SC3=NC(=C4CCCCC4=C23)N5CCOCC5</smiles> <smiles>COC(=O)CSC1=NC=NC2=C1SC3=NC(=C4CCCCC4=C23)N5CCOCC5</smiles> is LSM-24412. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1</smiles> <smiles>Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1</smiles> is an organosulfate oxoanion that is the conjugate base of Renilla luciferyl sulfate; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  .


The molecule <smiles>CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt obtained by combining Ro 48-8071 with one molar equivalent of fumaric acid. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It contains a fumarate(1-) and a Ro 48-8071(1+).


The molecule <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)C(CCC([O-])=O)=C3CC([O-])=O</smiles> <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)C(CCC([O-])=O)=C3CC([O-])=O</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of cobalt-sirohydrochlorin; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>CCCCCCCCCC(=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>CCCCCCCCCC(=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 acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of decanoyl-CoA. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCC=CC=CC=CC=CCCCCCCCC(O)=O</smiles> <smiles>CCC=CC=CC=CC=CCCCCCCCC(O)=O</smiles> is an octadecatetraenoic acid containing a conjugated system of  double bonds at positions 9, 11, 13 and 15. It is also related to or classified as octadecatetraenoic acid .


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)OC)C</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3beta-hydroxy steroid, an ergostanoid, a 5alpha-hydroxy steroid and an ether.


The molecule <smiles>CCCCCCCC(=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>CCCCCCCC(=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 acyl-CoA(4-) that is the tetraanion of octanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F</smiles> <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F</smiles> is (2R,3S,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@@H](O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC[C@@H](O)C(O)C6OC(=O)/C=C/C7=CC=C(O)C=C7</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@@H](O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC[C@@H](O)C(O)C6OC(=O)/C=C/C7=CC=C(O)C=C7</smiles> is Quercetin 3-(2'''-p-coumarylsambubioside)-7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C/C(=C\\CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/CC(C)(C)O)/C)/C)/CCCC(C)(C)O</smiles> is a carotenol obtained by formal hydration of a double bond at position 1' of demethylspheroidene. It is a carotenol, a diol and a tertiary alcohol. It derives from a demethylspheroidene.


The molecule <smiles>NC(CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O</smiles> <smiles>NC(CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O</smiles> is A phenylalanine derivative that is phenylalanine substituted by a phosphonomethyl group at position 4. It is also related to or classified as phenylalanine derivative , phosphoamino acid , aromatic amino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>C1=CC=C(C=C1)C(=O)CC(C(=O)OCC(=O)C2=CC=CS2)NC3=CC=CC=C3Cl</smiles> <smiles>C1=CC=C(C=C1)C(=O)CC(C(=O)OCC(=O)C2=CC=CS2)NC3=CC=CC=C3Cl</smiles> is 2-(2-chloroanilino)-4-oxo-4-phenylbutanoic acid (2-oxo-2-thiophen-2-ylethyl) ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is bayogenin substituted at the O-3 position by a cellobiosyl residue. It has the role of plant metabolite . Its functional parent is bayogenin .   It is also related to or classified as cellobioside  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , triterpenoid saponin , disaccharide derivative .


The molecule <smiles>CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-]</smiles> is an organic anion that is the conjugate base of (S)-warfarin, obtained by deprotonation of the hydroxy group. It is a conjugate base of a (S)-warfarin. It is an enantiomer of a (R)-warfarin(1-).


The molecule <smiles>Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1</smiles> <smiles>Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1</smiles> is N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide. Its functional parent is benzohydrazide . It is also related to or classified as carbohydrazide  .


The molecule <smiles>O1C(C(O)CC2=C1C=3C(C(=O)C2=O)=CC=CC3)(C)C</smiles> <smiles>O1C(C(O)CC2=C1C=3C(C(=O)C2=O)=CC=CC3)(C)C</smiles> is 3-Hydroxy-beta-lapachone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(=C\C(=C/C(=O)[O-])\C)\C([O-])=O</smiles> <smiles>C(=C\C(=C/C(=O)[O-])\C)\C([O-])=O</smiles> is 3-methyl-cis,cis-muconate. Its functional parent is cis,cis-muconate . It is also related to or classified as polyunsaturated dicarboxylic acid dianion  .


The molecule <smiles>C1=CC=C(C=C1)C=CC(=O)CC(C2=CC=CC=C2)(C(F)(F)F)O</smiles> <smiles>C1=CC=C(C=C1)C=CC(=O)CC(C2=CC=CC=C2)(C(F)(F)F)O</smiles> is 6,6,6-trifluoro-5-hydroxy-1,5-diphenyl-1-hexen-3-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>OC(=O)C[C@@H](N)CC1=CC=C(O)C=C1</smiles> <smiles>OC(=O)C[C@@H](N)CC1=CC=C(O)C=C1</smiles> is L-beta-Homotyrosine. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl</smiles> is a member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite and an antifungal drug. It is a member of pyrroles, a member of monochlorobenzenes, a C-nitro compound and an indole alkaloid.


The molecule <smiles>N[C@@H](CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O</smiles> <smiles>N[C@@H](CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O</smiles> is A 4-azidophenylalanine that has L-configuration. It is used as a bioorthogonal click-chemistry reagent. It is also related to or classified as 4-azidophenylalanine  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>O1C=2C(=C(OC(=O)C)C(OC)=C(OC(=O)C)C2)C(=O)C=C1C3=CC=C(OC(=O)C)C=C3</smiles> <smiles>O1C=2C(=C(OC(=O)C)C(OC)=C(OC(=O)C)C2)C(=O)C=C1C3=CC=C(OC(=O)C)C=C3</smiles> is Hispidulin acetate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 38:5 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and a hexadecanoic acid.


The molecule <smiles>CC1=C(C(=CC=C1)C)OCC(=O)NNC2=C3C=C(C=CC3=NC2=O)Br</smiles> <smiles>CC1=C(C(=CC=C1)C)OCC(=O)NNC2=C3C=C(C=CC3=NC2=O)Br</smiles> is N'-(5-bromo-2-oxo-3-indolyl)-2-(2,6-dimethylphenoxy)acetohydrazide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C=2C(=C(O)C(O)=C(OC)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1C=2C(=C(O)C(O)=C(OC)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> is Pebrellin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCC(=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 medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an octanoic acid. It is a conjugate acid of an octanoyl-CoA(4-).


The molecule <smiles>C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC(=O)CC=4C=CC=CC4</smiles> <smiles>C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC(=O)CC=4C=CC=CC4</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of phenylacetic acid with the exocyclic amino group of 4-(5-amino-6-benzylpyrazin-2-yl)phenol. It has the role of oxidized luciferins . Its functional parent is Renilla luciferin . It is a conjugate acid of oxidized Renilla luciferin(1-) . It is also related to or classified as phenols  . It is also related to or classified as pyrazines , aromatic amide .


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from D-ribose 5-triphosphate; major species at pH 7.3. It is a conjugate base of a D-ribose 5-triphosphate.


The molecule <smiles>[H]C(=O)NNC(=O)c1ccccc1O</smiles> <smiles>[H]C(=O)NNC(=O)c1ccccc1O</smiles> is N'-formyl-2-hydroxybenzohydrazide. Its functional parent is benzohydrazide . It is also related to or classified as carbohydrazide  .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O)C=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O)C=O</smiles> is thevetin A. Its functional parent is cannogenin . It is also related to or classified as gentiobiosylthevetoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> <smiles>CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> is N-[(2S,4aR,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1C=C[C@H]([C@H]2C1=NC3=C(C=CC=C3N2)C(=O)O)C(=O)O</smiles> is a member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,10aS-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate.


The molecule <smiles>CC\C=C\C=C\C=C\C=C\CCCCCCCC(O)=O</smiles> <smiles>CC\C=C\C=C\C=C\C=C\CCCCCCCC(O)=O</smiles> is the all-trans- isomer of parinaric acid. It is a conjugate acid of trans-parinarate . It is also related to or classified as parinaric acid  .


The molecule <smiles>O(C1C(O)C(O)C(OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)C6OC(C(O)C(O)C6O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)C6OC(C(O)C(O)C6O)C</smiles> is Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide consisting of L-glutamic acid, glycine and L-phenylalanine residues joined in sequence. It derives from a L-glutamic acid and a L-phenylalanine.


The molecule <smiles>CC(=O)NNC(=O)c1ccccc1O</smiles> <smiles>CC(=O)NNC(=O)c1ccccc1O</smiles> is N'-acetyl-2-hydroxybenzohydrazide. Its functional parent is benzohydrazide . It is also related to or classified as carbohydrazide  .


The molecule <smiles>CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N3CCN(CC3)C4=CC=CC=C4</smiles> <smiles>CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N3CCN(CC3)C4=CC=CC=C4</smiles> is (2S)-2-[[oxo-[5-[oxo-(4-phenyl-1-piperazinyl)methyl]-1H-imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as phenylalanine derivative .


The molecule <smiles>[O-]C(=O)C1=CC=C(C=C1O)C</smiles> <smiles>[O-]C(=O)C1=CC=C(C=C1O)C</smiles> is 4-methylsalicylate. Its functional parent is salicylate . It is also related to or classified as monohydroxybenzoate .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-galactopyranoside. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is alpha-D-galactose .   It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CC(=O)OCCCOC(=O)C</smiles> is an acetate ester obtained by the formal condensation of the two hydroxy groups of propane-1,3-diol with acetic acid. It has a role as a metabolite. It is a diester and an acetate ester. It derives from a propane-1,3-diol.


The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(O)=O)=Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(O)=O)=Nc2c(=O)[nH]1</smiles> is A pteroic acid derivative arising from formal hydrogenation of the 7,8-double bond of pteroic acid. Its functional parent is pteroic acid . It is a conjugate acid of 7,8-dihydropteroate . It is also related to or classified as pteroic acids .


The molecule <smiles>OC1C=CC=CC1(O)C(O)=O</smiles> <smiles>OC1C=CC=CC1(O)C(O)=O</smiles> is 1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of 1,6-dihydroxycyclohexa-2,4-dienecarboxylate . It is also related to or classified as cyclohexadienecarboxylic acid .


The molecule <smiles>[NH4+].[N+](=O)([O-])[O-]</smiles> is the ammonium salt of nitric acid. It has a role as a fertilizer, an explosive and an oxidising agent. It is an inorganic molecular entity, an ammonium salt and an inorganic nitrate salt.


The molecule <smiles>O=C1N2C(=NC3=C1C=CC=C3)[C@@]4(NC([C@@H]2CC=5C=6C=CC=CC6NC45)=O)CO</smiles> <smiles>O=C1N2C(=NC3=C1C=CC=C3)[C@@]4(NC([C@@H]2CC=5C=6C=CC=CC6NC45)=O)CO</smiles> is Fumigatoside E. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O</smiles> is N-acetyl-alpha-D-muramic acid. It is a conjugate acid of N-acetyl-alpha-muramate . It is also related to or classified as N-acetyl-D-muramic acid  .


The molecule <smiles>[NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)O)CC3=CC(=C(C=C3)OC)O</smiles> <smiles>[NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)O)CC3=CC(=C(C=C3)OC)O</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .


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


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C(C(O)=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C(C(O)=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO</smiles> is 5,2',5'-Trihydroxy-3,6,7,4'-tetramethoxyflavone 5'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin H3.


The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is aldehydo-D-ribose. It is also related to or classified as D-ribose  . It is also related to or classified as aldehydo-ribose  .


The molecule <smiles>[O]OP([O-])([O-])=O</smiles> <smiles>[O]OP([O-])([O-])=O</smiles> is (dioxido)trioxidophosphate(.2-). It is also related to or classified as phosphorus oxoanion , inorganic radical anion , divalent inorganic anion .


The molecule <smiles>CC1=NC2=C(C(C1C(=O)OCCOC)C3=CSC=C3)C(=O)CC(C2)C4=CC=CS4</smiles> <smiles>CC1=NC2=C(C(C1C(=O)OCCOC)C3=CSC=C3)C(=O)CC(C2)C4=CC=CS4</smiles> is 2-methyl-5-oxo-7-thiophen-2-yl-4-(3-thiophenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylic acid 2-methoxyethyl ester. It is also related to or classified as 2-methoxyethyl ester  .


The molecule <smiles>CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3, 16, 21, 22 and 28 (the 3beta,16alpha,21beta,22alpha stereoisomer). It has the role of plant metabolite .  It is also related to or classified as sapogenin  . It is also related to or classified as pentol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>SS[S-]</smiles> is a sulfur hydride. It is a conjugate base of a trisulfane. It is a conjugate acid of a trisulfide(2-).


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC([O-])=O</smiles> is A C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as octadec-9-enoate  .


The molecule <smiles>[H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O</smiles> <smiles>[H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O</smiles> is the monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor . It has the role of coenzyme . It has the role of cofactor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is pyridoxal . It is a conjugate acid of pyridoxal 5'-phosphate(2-) . It is also related to or classified as methylpyridines , vitamin B6 phosphate , monohydroxypyridine , pyridinecarbaldehyde .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O</smiles> is an organic dianion arising from deprotonation of the phosphate and sufate groups of 5'-adenylyl sulfate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite .  It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OP(O)[O-]</smiles> is a monovalent inorganic anion obtained by deprotonation of phosphorous acid. It is a phosphite ion and a monovalent inorganic anion. It is a conjugate base of a phosphorous acid. It is a conjugate acid of a hydrogenphosphite.


The molecule <smiles>CCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . 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 omega-methyl fatty acid anion  . It is also related to or classified as fatty acid anion 16:0  . It is also related to or classified as 2-saturated fatty acid anion  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> is Quercetin 3-(6-O-acetyl-beta-glucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@]12CC[C@H](C1)C(C2=O)(C)C</smiles> is a fenchone that has 1S,4R stereochemistry. A colourless, oily liquid found in fennel oil, it is used in perfumery and as flavour in foods. It is an enantiomer of a (1R,4S)-fenchone.


The molecule <smiles>CCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCC([O-])=O</smiles> is A straight-chain saturated fatty acid anion that is the conjugate base of margaric acid, obtained by deprotonation of the carboxy group. It has the role of mammalian metabolite . It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as fatty acid anion 17:0  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>[NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC(=C(C=C3)OC)O</smiles> <smiles>[NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC(=C(C=C3)OC)O</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC=CC=C2Cl</smiles> <smiles>CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC=CC=C2Cl</smiles> is 5-[3-(2-chlorophenyl)-1-oxoprop-2-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO</smiles> is Syringetin-3-O-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(OC2=C(CC=C(C)C)C=C3C(OC(=O)C=C3)=C2O)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC2=C(CC=C(C)C)C=C3C(OC(=O)C=C3)=C2O)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[8-hydroxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)[O-])[O-])[O-]</smiles> is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine E. It has a role as a siderophore. It is a conjugate base of a desferrioxamine E.


The molecule <smiles>O([C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)C(CCCCC)\C=C\C=C/C/C=C\C/C=C\CCCC([O-])=O</smiles> <smiles>O([C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)C(CCCCC)\C=C\C=C/C/C=C\C/C=C\CCCC([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>CCOC(=O)NN=CC1=C(N(N=C1C)C2=CC=CC=C2Cl)Cl</smiles> <smiles>CCOC(=O)NN=CC1=C(N(N=C1C)C2=CC=CC=C2Cl)Cl</smiles> is N-[[5-chloro-1-(2-chlorophenyl)-3-methyl-4-pyrazolyl]methylideneamino]carbamic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-14348. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H](CCC(=O)O)O)O</smiles> is a hydroxyglutaryl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyglutaric acid. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a (R)-2-hydroxyglutaryl-CoA(5-).


The molecule <smiles>CCCCCCC([O-])=O</smiles> <smiles>CCCCCCC([O-])=O</smiles> is A medium-chain fatty acid anion that is the conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates. It has the role of plant metabolite .  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>C(CCCC/C=C/C(=O)O)CCCCO</smiles> is an omega-hydroxy fatty acid that is trans-2-dodecenoic acid in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-dodecenoic acid.


The molecule <smiles>CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C</smiles> <smiles>CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C</smiles> is A trimeric cyclodepsipeptide composed from alternating methylphenylalanyl and hydroxyvaleryl residues. It has the role of ionophore . It has the role of mycotoxin . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of antibiotic insecticide . It has the role of P450 inhibitor . It has the role of apoptosis inhibitor . It has the role of fungal metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>FCCCCCCCCCCCCCC(O)=O</smiles> <smiles>FCCCCCCCCCCCCCC(O)=O</smiles> is 14-fluoro-myristic acid. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as fluoro fatty acid .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13Z,15E,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10S,17S-stereoisomer). A natural isomer of protectin D1, one of the specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol.


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO</smiles> is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and 2-acetamido-2-deoxy-D-galactopyranoyl residues joined in sequence by (1->3) glycosidic linkages. It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid.  An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is also related to or classified as aryl sulfide , organic nitrate salt , imidazole antifungal drug , conazole antifungal drug , imidazoles .


The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)F)CC(=O)NCC5CCCCC5</smiles> <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)F)CC(=O)NCC5CCCCC5</smiles> is N-[(2R,4aS,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> <smiles>OC(=O)CCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> is Pentadecylic acid(d3). It is also related to or classified as long-chain fatty acid  . It is also related to or classified as deuterated fatty acid .


The molecule <smiles>CCCCCCCCOS(=O)(=O)O</smiles> is an alkyl sulfate that is the sulfuric ester of octan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from an octan-1-ol. It is a conjugate acid of a n-octyl sulfate.


The molecule <smiles>CC1=NN(C(=C1C=NNC(=O)CNC2=CC=CC=C2F)Cl)CC3=CC=C(C=C3)Cl</smiles> <smiles>CC1=NN(C(=C1C=NNC(=O)CNC2=CC=CC=C2F)Cl)CC3=CC=C(C=C3)Cl</smiles> is N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methyl-4-pyrazolyl]methylideneamino]-2-(2-fluoroanilino)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OCC(O)CO)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OCC(O)CO)CO</smiles> is A galactosylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding alpha-D-galactopyranoside. Its functional parent is glycerol .  It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as galactosylglycerol .


The molecule <smiles>NCc1ccccc1</smiles> <smiles>NCc1ccccc1</smiles> is A primary amine compound having benzyl as the N-substituent. It has been isolated from  Moringa oleifera (horseradish tree). It has the role of allergen . It has the role of plant metabolite . It has the role of EC 3.5.5.1 (nitrilase) inhibitor . It is also related to or classified as aralkylamine  . It is also related to or classified as primary amine  .


The molecule <smiles>C(OC(CCCCCCCC/C=C\CCCCCC)=O)[C@@H](CO)OC(CCCCCCCC/C=C\CCCCCC)=O</smiles> <smiles>C(OC(CCCCCCCC/C=C\CCCCCC)=O)[C@@H](CO)OC(CCCCCCCC/C=C\CCCCCC)=O</smiles> is 2,3-di-(10Z-heptadecenoyl)-sn-glycerol. It is also related to or classified as di(10Z)-heptadecenoylglycerol  . It is also related to or classified as 2,3-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 34:2  .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CN=CC=C4)F</smiles> <smiles>C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CN=CC=C4)F</smiles> is 2-fluoro-N-[2-(3-pyridinyl)-3H-benzimidazol-5-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-14351. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(CCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> <smiles>[O-]C(CCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is A hexadecatrienoate that is the conjugate base of (7Z,10Z,13Z)-hexadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexadecatrienoate  .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC=C(C=C4)O)O)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA.


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


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)CCCCC/C=C\C/C=C\C/C=C\CC)=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)CCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (7Z,10Z,13Z)-hexadecatrienoyl-CoA(4-). Its functional parent is (7Z,10Z,13Z)-hexadecatrienoate . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)C)C</smiles> is a steroid ester that is the 3,12-diacetyl derivative of digoxigenin. It is a 14beta-hydroxy steroid and a steroid ester. It derives from a digoxigenin.


The molecule <smiles>[H]C(=O)C(O)c1ccc(O)c(O)c1</smiles> <smiles>[H]C(=O)C(O)c1ccc(O)c(O)c1</smiles> is A hydroxyaldehyde consisting of phenylacetaldehyde having three hydroxy substituents located at the alpha-, 3- and 4-positions. It is a metabolite of noradrenaline. It has the role of neurotoxin . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as catechols  . It is also related to or classified as hydroxyaldehyde  .


The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=NC=CN=C3)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)F</smiles> <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=NC=CN=C3)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)F</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CC\C=C/C=C/C=C/C=C\CCCCCCCC(O)=O</smiles> <smiles>CC\C=C/C=C/C=C/C=C\CCCCCCCC(O)=O</smiles> is the (9Z,11E,13E,15Z)-isomer of parinaric acid. It is a conjugate acid of cis-parinarate . It is also related to or classified as parinaric acid  .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CC3=CC=C(C=C3)O)C(=O)O)C</smiles> is penicillanic acid carrying a (p-hydroxybenzylidene)amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has a role as a hapten.


The molecule <smiles>O(C/C=C(\CC/C=C(/C)\CC/C=C(\CCC=C(C)C)/C)/C)P(OP(=O)(O)O)(=O)O</smiles> <smiles>O(C/C=C(\CC/C=C(/C)\CC/C=C(\CCC=C(C)C)/C)/C)P(OP(=O)(O)O)(=O)O</smiles> is A polyprenol diphosphate having (Z,Z,Z)-geranylgeraniyl (nerylneryl) as the polyprenyl component. Its functional parent is (Z,Z,Z)-geranylgeraniol . It is a conjugate acid of nerylneryl diphosphate(3-) . It is also related to or classified as geranylgeranyl diphosphate  .


The molecule <smiles>CCCC1=CC(=NO1)C(=O)NC2CCCCC2</smiles> <smiles>CCCC1=CC(=NO1)C(=O)NC2CCCCC2</smiles> is N-cyclohexyl-5-propyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(C2)/C=C/C3=CC(O)=C(O)C=C3)/C=C/C(C)=C)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(C2)/C=C/C3=CC(O)=C(O)C=C3)/C=C/C(C)=C)C(O)=O</smiles> is 6-{5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-hydroxy-2-[(1E)-3-methylbuta-1,3-dien-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>N[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O</smiles> is A L-phenylalanine derivative that is L-phenylalanine substituted by a phenyl group at position 4 of the phenyl ring. It is also related to or classified as benzenes , biphenyls , L-phenylalanine derivative .


The molecule <smiles>C(CC(=O)O)CN=C(N)N</smiles> is the 4-guanidino derivative of butanoic acid. It has a role as a fungal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a 4-guanidinobutanoate. It is a tautomer of a 4-guanidinobutanoic acid zwitterion.


The molecule <smiles>C=1(C=C(C(=CC1)O[SiH3])[N+]([O-])=O)N(C(C)=O)[SiH3]</smiles> <smiles>C=1(C=C(C(=CC1)O[SiH3])[N+]([O-])=O)N(C(C)=O)[SiH3]</smiles> is an acetamide that is acetaminophen (paracetamol) substituted on the phenolic oxygen and the amido nitrogen with trimethylsilyl groups. Its functional parent is paracetamol . It is also related to or classified as acetamides .


The molecule <smiles>CC\C=C/C=C/C=C/C=C\CCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C=C/C=C/C=C\CCCCCCCC([O-])=O</smiles> is A straight-chain, unsaturated, long-chain fatty acid anion that is the conjugate base of cis-parinaric acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C[C@](O)(CCO)CC(O)=O</smiles> <smiles>C[C@](O)(CCO)CC(O)=O</smiles> is the (S)-enantiomer of mevalonic acid. It is a conjugate acid of (S)-mevalonate . It is also related to or classified as 3,5-dihydroxy-3-methylpentanoic acid  .


The molecule <smiles>O([C@@H]1[C@H](O[C@@H](O)[C@H](O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](O[C@@H](O)[C@H](O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A alpha-D-Glcp-(1->4)-[alpha-D-Glcp-(1->6)]-D-Glcp which has beta- configuration at the anomeric carbon. Its functional parent is beta-maltose . It is also related to or classified as alpha-D-Glcp-(1->4)-[alpha-D-Glcp-(1->6)]-D-Glcp  .