mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cc1c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1</smiles> is A carboxylic ester obtained by formal condensation of cis-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid and [(2-methyl-1,1'-biphenyl)-3-yl]methanol. It has the role of pyrethroid ester insecticide. It has the role of pyrethroid ester acaricide. Its functional parent is cis-chrysanthemic acid. It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as cyclopropanecarboxylate ester.
The molecule <smiles>[O-]c1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc([O-])c2[O-])NC(=O)c2cccc([O-])c2[O-])c1[O-]</smiles> is enterobactin(6-). It has the role of siderophore. It is also related to or classified as phenolate anion.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](O)C[C@](CC4=C3O)(O)CC</smiles> is gamma-Citromycinon. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C=4C(OC)=CC(OC)=C(OC)C4)CO</smiles> is lmpk12050064. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 14:0 and a tetradecanoate ester. It is a tautomer of a 1-myristoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC1=CN=CN1</smiles> is imidazole substituted at position 4 by a methyl group. It has a role as a carcinogenic agent and a reaction intermediate.
The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)[O-])CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)Cl)CO)O)O)(C)[NH3+])O</smiles> is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of epivancomycin; major species at pH 7.3.
The molecule <smiles>C[C@@]12CC[C@H]([C@@H]1CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)[C@@](C)(CO)O</smiles> is a meroterpenoid found in Guignardia and Fusarium species and shown to exhibit inhibitory activity against Candida albicans growth. It has a role as an antifungal agent and a fungal metabolite. It is a meroterpenoid, a tertiary alcohol, a primary alcohol, an organic hydroxy compound, an organic heterotetracyclic compound, a triol and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CN[C@@]1(CCCCC1=O)c1ccccc1Cl</smiles> is the S- (more active) enantiomer of ketamine. It has the role of analgesic. It has the role of intravenous anaesthetic. It has the role of NMDA receptor antagonist. It is also related to or classified as ketamine .
The molecule <smiles>Cc1cccc(C)n1</smiles> is A member of the class of  methylpyridines that is pyridine carrying methyl substituents at positions 2 and 6. It is also related to or classified as methylpyridines.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is a cardenolide glycoside that is lanatoside C with the acetoxy group replaced by a hydroxy group. It has a role as an anti-arrhythmia drug, a cardiotonic drug, a metabolite and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 14beta-hydroxy steroid, a 12beta-hydroxy steroid, a cardenolide glycoside and a tetrasaccharide derivative.
The molecule <smiles>[NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O</smiles> is A D-alpha-amino acid anion which is obtained from (3S)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group.  It is also related to or classified as D-alpha-amino acid anion . It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of phenazine-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a phenazine-1-carboxylic acid.
The molecule <smiles>CCNC(=S)NNC1=C2C=C(C=CC2=NC1=O)[N+](=O)[O-]</smiles> is 1-ethyl-3-[(5-nitro-2-oxo-3-indolyl)amino]thiourea. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@H]([C@@]2(C=O)O)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3O)O)N=C(N)N)O)N=C(N)N)CO)O)O</smiles> is a streptomycin bearing an additional hydroxy substituent at the 5'-position (on the furanose ring) It derives from a streptomycin.
The molecule <smiles>CC(C)=CCc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. It has the role of metabolite. It has the role of antibacterial agent. It has the role of platelet aggregation inhibitor. Its functional parent is trans-chalcone. It is also related to or classified as chalcones . It is also related to or classified as polyphenol.
The molecule <smiles>O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O</smiles> is an organosulfate oxoanion that is a trianion arising from deprotonation of the O-sulfo, N-sulfo and carboxy groups of 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion . It is also related to or classified as organic sulfamate oxoanion .
The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC=1C=CC(=CC1)O)[O-]</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Tyr. Major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as peptide anion.
The molecule <smiles>CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl</smiles> is a member of the class of tetralins that is tetralin which is substituted at positions 1 and 4 by a methylamino and a 3,4-dichlorophenyl group, respectively (the S,S diastereoisomer). A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a member of tetralins, a secondary amino compound and a dichlorobenzene. It is a conjugate base of a sertraline(1+). It derives from a hydride of a tetralin.
The molecule <smiles>COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is 2-decaprenyl-6-methoxy-1,4-benzoquinone. It has the role of human metabolite. It is also related to or classified as 2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinone.
The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](COP(=O)([O-])[O-])O)O)O)O)O</smiles> is dianion of D-galactitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a galactitol 1-phosphate.
The molecule <smiles>O=C1ONC=NC1(OC(C(=O)O)C(C)C)CC(C)C</smiles> is Sclerotiorumin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)CC2=CC(=CC(=O)O2)O)O</smiles> is a polyketide that is 4-hydroxypyran-2-one carrying an additional 4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl group at position 6; produced due to derailment from the canonical 2',4,4',6'-tetrahydroxychalcone-producing reaction pathway. It has a role as a plant metabolite. It is a member of 2-pyranones, a polyketide, an enone and a member of phenols.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]I(=O)(=O)=O.[Na+]</smiles> is an inorganic sodium salt having periodate as the counterion. It has a role as an oxidising agent. It contains a periodate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)CCCCCCCCC(C)CCCCCCCC</smiles> is a phosphatidylinositol dimannoside having the phosphatidyl moiety (with acyl groups palmitoyl and tuberculostearoyl at the 1- and 2-positions respectively) at the 1-position, and with two single mannosyl residues at the 2- and 6-positions of the inositol ring. It derives from a hexadecanoic acid and a tuberculostearic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC</smiles> is a wax ester resulting from the formal condensation of the carboxy group of heptadecanoic acid with the hydroxy group of palmityl alcohol. It derives from a heptadecanoic acid and a hexadecan-1-ol.
The molecule <smiles>C/C/1=C/C(=O)[C@H]([C@H]([C@@H]2CC([C@H]2CC1)(C)C)CO)O</smiles> is a sesquiterpenoid based on the caryophyllene ring system. Isolated from the fungal fermentation broth of Chrysosporium pilosum, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a primary alcohol, a secondary alcohol, an enone and a secondary alpha-hydroxy ketone.
The molecule <smiles>N[C@@H](CC=C)C(O)=O</smiles> is the L-enantiomer of allylglycine. It is a GABA synthesis inhibitor. It has the role of EC 4.1.1.15 (glutamate decarboxylase) inhibitor. It has the role of convulsant. It is also related to or classified as allylglycine .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC(CC3=O)C4=CC(O)=C(O)C=C4)=C2)C)CO</smiles> is 5,7,3',4'-Tetrahydroxy-6-C-methylflavanone 7-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1C2=C(O)C(OC)=C(OC)C=3C2=C(C(O)=C(CC=C(C)C)C3C)C([C@@]1(O)CC(=O)C)=O</smiles> is Flaviphenalenone A. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon.
The molecule <smiles>O1C(C=2C(O)=CC(OC)=C(OC)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,2'-Trihydroxy-3,6,4',5'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (-)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It is an alpha-L-rhamnoside, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone, a monosaccharide derivative, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from a (-)-taxifolin. It is an enantiomer of an astilbin.
The molecule <smiles>OCP(O)([O-])=O</smiles> is an organophosphonate oxoanion that is the conjugate base of hydroxymethylphosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>Cc1cccc(O)c1</smiles> is A cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene. It has the role of human xenobiotic metabolite. It is also related to or classified as cresol .
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 4, 4' and 6 and a beta-D-glucopyranosyloxy group at position 2' respectively. It has a role as a plant metabolite and an antioxidant. It is a member of chalcones, a member of resorcinols, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1OC[C@H]2O[C@@H]([C@H]([C@@H]2O)O)OC[C@H]3O[C@@H]([C@H]([C@@H]3O)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)COP(O[C@H]5[C@H]([C@H]([C@@H]([C@H]([C@@H]5O)O)O)O)O)(=O)O)O)CO</smiles> is A tetrasaccharide derivative composed of four arabinofuranose residues in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end), to the arabinofuranose residue at the non-reducing end is linked (3P->5) a 1D-myo-inositol 5-phosphate moiety. Its functional parent is myo-inositol. It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>COC1=CC(O)=C2C(=O)C([O-])=C(OC2=C1)C1=CC(OC)=C(O)C=C1</smiles> is A flavonol oxoanion that is the conjugate base of rhamnacene resulting from the deprotonation of the 3-hydroxy group; Major species at pH.7.3. It is also related to or classified as flavonol oxoanion .
The molecule <smiles>NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O</smiles> is A tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl. It is also related to or classified as phenols . It is also related to or classified as tyrosine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-D-carnitine in which the acyl group specified is acetyl. It is also related to or classified as O-acetylcarnitine . It is also related to or classified as O-acyl-D-carnitine .
The molecule <smiles>Nc1ccccc1C(=O)CC(=O)C([O-])=O</smiles> is the conjugate base of 4-(2-aminophenyl)-2,4-dioxobutanoic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as dioxo monocarboxylic acid anion.
The molecule <smiles>CC1=C(C=C(O1)C(=O)OC)COC2=CC3=C(C=C2)OC(=C3C(=O)OCCOC)C</smiles> is 5-[(5-methoxycarbonyl-2-methyl-3-furanyl)methoxy]-2-methyl-3-benzofurancarboxylic acid 2-methoxyethyl ester. It is also related to or classified as 2-methoxyethyl ester . It is also related to or classified as benzofurans.
The molecule <smiles>O=C(O)C1=CC=C(NC(=O)/C=C/C#CC#CC#C)C=C1</smiles> is 2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide. It is also related to or classified as amidobenzoic acid.
The molecule <smiles>C(N)(=NO)NCCC[C@H](N)C(=O)O</smiles> is N(5)-[amino(hydroxyimino)methyl]-L-ornithine. It is also related to or classified as N(omega)-hydroxy-L-arginine . It is also related to or classified as N(5)-[amino(hydroxyimino)methyl]ornithine .
The molecule <smiles>CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\\OC)/C3=CSC(=N3)N)COC</smiles> is the 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as a prodrug and an antibacterial drug. It is a carboxylic ester, a cephalosporin and a carboxylic acid. It derives from a cefpodoxime and a 4-{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl}-thiazol-2-yl-ammonium.
The molecule <smiles>O1C(C=2C(OC)=CC(OC)=C(OC)C2)=C(OC)C(=O)C=3C1=CC(OC)=C(OC)C3O</smiles> is 5-Hydroxy-3,6,7,2',4',5'-hexamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[O-]C(=O)C(=O)Cc1cc(I)c([O-])c(I)c1</smiles> is the conjugate base of (3,5-diiodo-4-hydroxyphenyl)pyruvic acid; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1</smiles> is an N-acyl-amino acid that is a form of the water-soluble vitamin B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation. It has the role of nutrient. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is pteroic acid. It is a conjugate acid of folate(2-). It is also related to or classified as folic acids . It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=C(OC)C=C3C(=C2O)C4=C(O)C=C(OC)C=5C4=CC=6OC(C)=CC(C6C5O)=O</smiles> is Rubasperone D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O</smiles> is a biflavonoid consisting of two molecules of afzelechin joined by a (4alpha->8) linkage. It has a role as a plant metabolite. It is a proanthocyanidin and a biflavonoid. It derives from an afzelechin.
The molecule <smiles>CC1=CC(=C(C(=C1)OC(=O)NC)C)C</smiles> is a carbamate ester that consists of 2,3,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 2,3,5-trimethylphenol.
The molecule <smiles>S(=O)(O)(O)=O.[C@]12(N(C(=C(CS1)C[N+]3=CC=CC4=C3CCC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=CSC(=N5)N)=N\OC)=O)[H]</smiles> is cefpirome sulfate. Its functional parent is cefpirome. It is also related to or classified as azaheterocycle sulfate salt.
The molecule <smiles>Cl[Mo-3](Cl)(Cl)(Cl)(Cl)Cl</smiles> is hexachloromolybdate(3-). It is also related to or classified as molybdenum coordination entity, perchlorometallate anion.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A nucleotide conjugate consisting of CDP joined at the 1-position of 2,3-bis-O-(geranylgeranyl)-sn-glycerol via a diphosphate linkage. Its functional parent is CDP. Its functional parent is 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is a conjugate acid of CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-). It is also related to or classified as nucleotide conjugate.
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (+)-DCA-CL, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> is A purine 2'-deoxyribonucleoside 5'-monophosphate having adenine as the nucleobase. It has the role of fundamental metabolite. It is a conjugate acid of 2'-deoxyadenosine 5'-monophosphate(2-). It is also related to or classified as 2'-deoxyadenosine 5'-phosphate, purine 2'-deoxyribonucleoside 5'-monophosphate.
The molecule <smiles>N[C@@H](CCCNC(=N)NO)C(O)=O</smiles> is N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine. It is also related to or classified as N(omega)-hydroxy-L-arginine . It is also related to or classified as N(5)-[(hydroxyamino)(imino)methyl]ornithine .
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@]23CO3)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)[C@H](O)C)O</smiles> is A dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-threonnine. It has the role of human metabolite. It is a conjugate acid of L-gamma-Glu-L-Thr(1-). It is also related to or classified as gamma-glutamylthreonine .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-(11Z)-eicosa-11-enoyl-CoA. It is a conjugate base of an (11Z)-3-oxoicosa-11-enoyl-CoA.
The molecule <smiles>CC(CCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is trans-undec-2-enoic acid in which the 10-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-undec-2-enoic acid.
The molecule <smiles>C/C(/[H])=C(/C)\C(=O)O[C@]1(CC2=CC(CC(C)=C([H])[C@]3([H])[C@@]1(C(=C)C(=O)O3)[H])([H])OC2=O)[H]</smiles> is [(3S,4R,8R,9E)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate. It has the role of G-protein-coupled receptor antagonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C(=O)[O-])C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (+)-DCA-CC; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1=CC=C2C(=C1)C(=O)NC(=N2)C(=O)C3=CC=C(C=C3)O</smiles> is a quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzoyl group at position 2. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is a quinazoline alkaloid and a member of phenols.
The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(CCCC)C</smiles> is Squalestatin X1. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>COC1=CC=C(C=C1)NCC(=O)NN=CC2=CC3=C(C=C2)OCCO3</smiles> is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-2-(4-methoxyanilino)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCC/C=C\\C[C@H](C(/C=C/C(C/C=C\\CCCC(=O)O)O)O)O</smiles> is a hydroxy monocarboxylic acid consisting of icosa-5,9,14-trienoic acid having three hydroxy groups placed at the 8-, 11- and 12-positions. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate.