mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC/C=C\\C[C@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@@H](C/C=C\\CCC(=O)O)O)O)O</smiles> is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>C(C=O)C=O</smiles> is a dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form. It has a role as a biomarker.
The molecule <smiles>C1=CC=C(C=C1)/C=C/CO</smiles> is a primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified). It has a role as a plant metabolite.
The molecule <smiles>CC(C)N(C(C)C)C(C=1C=C(C=CC1OC2=CN=CN=C2N3CC4(CCN(CC4)CC5CCC(CC5)NS(C)(=O)=O)C3)F)=O</smiles> is VTP-50469. It has the role of antineoplastic agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>OP(=O)([O-])OP(=O)(O)OP(=O)(O)[O-]</smiles> is a divalent inorganic anion obtained by removal of two protons from triphosphoric acid. It is a triphosphate ion and a divalent inorganic anion. It is a conjugate base of a triphosphate(1-). It is a conjugate acid of a triphosphate(3-).
The molecule <smiles>[O-]C(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1</smiles> is xanthine-8-carboxylate. Its functional parent is xanthine. It is also related to or classified as purinecarboxylate.
The molecule <smiles>O[C@@H]1COC(O)[C@@H](O)[C@@H]1O</smiles> is d-Arabinose in its pyranose form. It is also related to or classified as D-arabinose .
The molecule <smiles>C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl</smiles> is a member of the class of isoquinolines that is isoquinoline-8-sulfonamide which is substituted by chlorine at position 5 and in which the sulfonamide nitrogen is substituted by a 2-aminoethyl group. It is an inhibitor of casein kinase I. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a sulfonamide, a member of isoquinolines, an organochlorine compound and a primary amino compound.
The molecule <smiles>C(CCCO)CC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 9-hydroxynonanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and an omega-hydroxy fatty acid. It derives from a 9-hydroxynonanoic acid.
The molecule <smiles>N[CH]C(O)=O</smiles> is an alpha-amino-acid radical derived from glycine. It has the role of fundamental metabolite. Its functional parent is glycine. It is also related to or classified as alpha-amino-acid radical.
The molecule <smiles>NC(C(O)=O)C(=O)COP(O)(O)=O</smiles> is an alpha-amino acid that consists of 2-amino-3-oxo-4-hydroxybutanoic acid in which the hydrogen of the hydroxy function is substituted by a phospho group. It is a conjugate acid of 2-amino-3-oxo-4-(phosphonatooxy)butanoate. It is also related to or classified as O-phosphoamino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCCC)O</smiles> is a D-galactosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>CC(=O)C(N)C(O)=O</smiles> is an alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2. Its functional parent is butyric acid. It is also related to or classified as 3-oxo monocarboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>OC(\C=C\CCCCCCCCC/C=C\CCCCCCCCCCCC/C=C\C#CC(O)=O)C#C</smiles> is 31-hydroxy-4Z,18Z,29E-tritriacontatrien-2,32-diynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>COC1=CC2=C(C=C1)OC[C@@H]([C@H]2O)C3=CC(=C(C=C3)O)OC</smiles> is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 6 and 3' and hydroxy groups at positions 4 and 4'. It has been isolated from Taxus yunnanensis and exhibits inhibitory activity against CYP3A4. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a (S)-isoflavan.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is (+)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has the role of radical scavenger. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is (+)-taxifolin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as tetrahydroxyflavanone, 3'-hydroxyflavanones, monosaccharide derivative, flavanone glycoside.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#21, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#21.
The molecule <smiles>O=C1C[C@H]2C=C([C@@H](C(=CCOC(=O)C)C)[C@H]([C@@H]2[C@H](C1)C)/C=C/C=C/C(=O)O)C</smiles> is Carneic acid L. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@@H]4[C@](O4)(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\\C)C)OC(=O)C6=CC=CC=C6</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a benzoate ester and an epoxide.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)C1O)CO</smiles> is the pyranose form of D-altrose.  It is also related to or classified as D-altrose . It is also related to or classified as altropyranose.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O</smiles> is an cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. It has a role as a plant metabolite. It is a member of resorcinols, an olefinic compound and a phytocannabinoid.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CCC)C(=C2C)C=C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 12-ethyl-8-propyl-3-vinylbacteriochlorophyll d. It has the role of bacterial metabolite. It is a conjugate acid of 12-ethyl-8-propyl-3-vinylbacteriochlorophyllide d(1-). It is also related to or classified as monocarboxylic acid, chlorophyllide.
The molecule <smiles>CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O</smiles> is n-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias. It has a role as a beta-adrenergic antagonist and an anti-arrhythmia drug. It is a propanolamine, a member of ethanolamines, a secondary alcohol, a member of acetamides and a secondary amino compound.
The molecule <smiles>CC1=C(C=C(C=N1)C(=O)O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxy-6-methylpyridine-3-carboxylic acid. It is a conjugate base of a 5-hydroxy-6-methylpyridine-3-carboxylic acid.
The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O</smiles> is a pyrimidine 5'-deoxyribonucleoside that is 5-fluorouridine in which the hydroxy group at the 5' position is replaced by a hydrogen. It is an oral prodrug of the antineoplastic agent 5-fluorouracil. Designed to circumvent the rapid degradation of 5-fluorouracil by dihydropyrimidine dehydrogenase in the gut wall, it is converted into 5-fluorouracil in the presence of pyrimidine nucleoside phosphorylase. It has a role as an antimetabolite, an antineoplastic agent and a prodrug. It is an organofluorine compound and a pyrimidine 5'-deoxyribonucleoside.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCOCC3)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 12-hydroxyjasmonic acid 12-O-beta-D-glucoside. Its functional parent is 12-hydroxyjasmonic acid. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3</smiles> is 6-C-Methylmyricetin 3,4'-dimethyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F</smiles> is an aromatic ether consisting of 4-trifluoromethylphenol in which the hydrogen of the phenolic hydroxy group is replaced by a 3-(methylamino)-1-phenylpropyl group. It is a member of (trifluoromethyl)benzenes, an aromatic ether and a secondary amino compound.
The molecule <smiles>C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O</smiles> is an N-arylpiperazine that is (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-(piperazin-1-ylmethyl)cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which position N4 of the piperazine ring is substituted by a 1,2-benzothiazol-3-yl group. Lurasidone is used (generally as the hydrochloride salt) as an atypical antipsychotic for the treatment of schizophrenia. It has a role as an adrenergic antagonist, a dopaminergic antagonist, a serotonergic antagonist and a second generation antipsychotic. It is a 1,2-benzisothiazole, a N-arylpiperazine, a bridged compound and a dicarboximide. It derives from a maleimide. It is a conjugate base of a lurasidone(1+).
The molecule <smiles>C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)O)Cl</smiles> is a member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has a role as a bacterial xenobiotic metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a member of isochromanes, a member of isocoumarins, an organochlorine compound, a member of phenols and a member of benzoic acids.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is alpha-D-Manp-(1->6)-D-Manp in which the anomeric configuration at the reducing end is beta. It has the role of epitope. It is also related to or classified as alpha-D-Manp-(1->6)-D-Manp .
The molecule <smiles>C1=C(C=C(C(=C1I)[O-])I)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid anion that is the conjugate base of 3,5-diiodo-L-tyrosine. It has a role as a human metabolite. It is a conjugate base of a 3,5-diiodo-L-tyrosine.
The molecule <smiles>O1[C@]2([C@H]([C@](O)(C(=O)N[C@@H]2C)C1=O)/C=C/C(O)CCCCCCC)[H]</smiles> is Awajanomycin.  It is also related to or classified as gitoxigenin . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>O(C1=C(CC=C(C)C)C(O)=CC(O)=C1CC(O)=O)C</smiles> is 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid.  It is also related to or classified as phenols . It is also related to or classified as phenylacetic acids.
The molecule <smiles>CC(=CCC1=CC2=C(C=C1O)O[C@@H]3[C@H]2COC4=C3C(=C(C(=C4)O)CC=C(C)C)OC)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl groups at positions 2 and 8. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is an aromatic ether, a polyphenol and a member of pterocarpans. It derives from a (6aR,11aR)-pterocarpan.
The molecule <smiles>CCC(C)C(CC)C(=O)NC(=O)N</smiles> is an N-acylurea in which the acyl substituent is 2-ethyl-3-methylpentanoyl. A monoureide sedative, it has a duration of hypnotic effect similar to that of the short-acting barbiturates. It has a role as a sedative.
The molecule <smiles>C1=CC=C(C(=C1)/C(=C(\\N)/SC2=CC=C(C=C2)N)/C#N)C(F)(F)F</smiles> is a nitrile that is acrylonitrile in which the hydrogen attached to the same carbon as the cyano group has been replaced by an o-(trifluoromethyl)phenyl group, while the remaining hydrogens of the ethenyl group have been replaced by amino and (4-aminophenyl)sulfanyl groups. The configuration of the double bond is not specified. It is an inhibitor of MEK1 and MEK2. It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and a neuroprotective agent. It is a member of (trifluoromethyl)benzenes, a nitrile, an enamine, an organic sulfide, a substituted aniline and a primary amino compound.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C\\C(=O)NCCCCN=C(N)N)O</smiles> is a 4-hydroxy-3-methoxycinnamoylagmatine in which the double bond of the 4-hydroxy-3-methoxycinnamoyl component has Z-geochemistry. It derives from a cis-ferulic acid.
The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@H](O1)C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an 11,12-EET in which the epoxy moiety has 11R,12S-configuration. It has a role as a rat metabolite. It is a conjugate acid of an (11R,12S)-EET(1-). It is an enantiomer of an (11S,12R)-EET.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)C(OC[C@H]2O)O</smiles> is A glycosylarabinose consisting of beta-D-glucopyranose and D-arabinopyranose joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is D-arabinopyranose. It is also related to or classified as glycosylarabinose.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=COC=N3</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)O)C)C</smiles> is a pyrroloindole that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by methyl groups at positions 1, 3a and 8 and a hydroxy group at position 5. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell ATP. It has a role as an opioid analgesic and a human xenobiotic metabolite. It is a member of phenols and a pyrroloindole.
The molecule <smiles>C[C@H](CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-).
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O[C@H]4[C@@H](O)[C@H](O[C@@H](O)[C@@H]4NC(=O)C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CSCCCCCCCCC(=S)NO</smiles> is a methyl sulfide that is nonylthiohydroximate in which one of the terminal methyl hydrogens has been replaced by a methylthio group. It is a thiohydroximic acid and a methyl sulfide.
The molecule <smiles>NC(=O)N1c2ccccc2C=Cc2ccccc12</smiles> is A dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant. It has the role of antimanic drug. It has the role of analgesic. It has the role of non-narcotic analgesic. It has the role of anticonvulsant. It has the role of xenobiotic. It has the role of sodium channel blocker. It has the role of mitogen. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of glutamate transporter activator. It has the role of environmental contaminant. It has the role of drug allergen. It is also related to or classified as dibenzoazepine . It is also related to or classified as ureas.
The molecule <smiles>C1[C@@H]2N(C1=O)C=CS2</smiles> is an organic heterobicyclic compound that consists of (5R)-4-thia-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of penems. It derives from a penam.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-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>CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of octacosan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of an octacosane.
The molecule <smiles>O=C1C[C@H]2C=C([C@@H](C(=CCO)C)[C@H]([C@@H]2[C@H](C1)C)/C=C/C=C/C(=O)O)C</smiles> is Carneic acid K. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl</smiles> is a chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3R,4S,5S,6R) configuration. It is an enantiomer of a (3S,4R,5R,6S)-1,3,4,5,6-pentachlorocyclohexene.
The molecule <smiles>COC(=O)c1ccc(O)cc1</smiles> is A 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has the role of antifungal agent. It has the role of neuroprotective agent. It has the role of antimicrobial food preservative. It has the role of plant metabolite. It is also related to or classified as paraben .
The molecule <smiles>CCCCCC(=O)/C=C/C=O</smiles> is the enal that is (E)-non-2-enal substituted with an oxo group at C-4. It has a role as a human metabolite. It is an enal and an enone.
The molecule <smiles>[H][C@]1(COP(O)(=O)OP(O)(O)=O)[C@]([H])(\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@]1(C)CC\C=C(/C)CCC=C(C)C</smiles> is A triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a diphosphate group. It has the role of mouse metabolite. Its functional parent is presqualene alcohol. It is a conjugate acid of presqualene diphosphate(3-). It is also related to or classified as triterpenoid . It is also related to or classified as triterpenyl phosphate.
The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(NC)C)C)=O)C8(OC8C)C</smiles> is Altromycin A. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#17-CoA; major species at pH 7.3. It is a conjugate base of an oscr#17-CoA.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a branched decasaccharide made up from two galactose, give glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As and a dodecanoate ester.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O</smiles> is a glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylofuranose residues joined in sequence by a (1->5) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylofuranose.
The molecule <smiles>[H]C(=Cc1ccccc1O)C(O)=O</smiles> is A monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has the role of plant metabolite. It is a conjugate acid of 2-coumarate. It is also related to or classified as coumaric acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC/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(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#19-CoA; major species at pH 7.3. It is a conjugate base of an oscr#19-CoA.
The molecule <smiles>[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O</smiles> is the dianion obtained by removal of the two acidic protons from the phosphate group of 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate. It is also related to or classified as N-glycosyl compound . It is also related to or classified as formamides, ribose monophosphate, pyrimidone, aminopyrimidine, organophosphate oxoanion.
The molecule <smiles>C1=CC=C(C(=C1)N)S(=O)(=O)[O-]</smiles> is an aminobenzenesulfonate that is the conjugate base of 2-aminobenzenesulfonic acid. It is a conjugate base of a 2-aminobenzenesulfonic acid.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are nonanoyl and pentadecanoyl respectively. It derives from a nonanoic acid and a pentadecanoic acid.
The molecule <smiles>[Cl-].COC(=O)C(C1CCCC[NH2+]1)c1ccccc1</smiles> is methylphenidate hydrochloride. It has the role of central nervous system stimulant. It is also related to or classified as hydrochloride.