mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O</smiles> is the furanose form of D-ribose 5-phosphate. It derives from a D-ribofuranose. It is a conjugate acid of a D-ribofuranose 5-phosphate(2-).
The molecule <smiles>NCC[C@H](N)C([O-])=O</smiles> is an L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group. Its functional parent is butyrate. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)C)O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)ON2C(=O)C3C4CC(C3C2=O)C=C4)C(=O)N)O</smiles> is a glycopeptide obtained by formal condensation of the carboxy group of 6-O-butyrylated muramyl dipeptide with the hydroxy group of N-hydroxy-5-norbornene-2,3-dicarboxylmide. It has a role as a hapten. It is a glycopeptide and a butyrate ester.
The molecule <smiles>C([C@H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O</smiles> is a galactonolactone derived from D-galactonic acid. It has a role as a human metabolite. It derives from a D-galactonic acid.
The molecule <smiles>COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of plant metabolite. Its functional parent is trans-chalcone. It is also related to or classified as chalcones . It is also related to or classified as monomethoxybenzene, resorcinols.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O</smiles> is A synthetic tetrapeptide comprising Ac-Cha, Cpg, Disc and Met-NH2 residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu. It is also related to or classified as peptide anion.
The molecule <smiles>O(C1=C(OC)C=CC(O)=C1O)C</smiles> is 3,4-dimethoxybenzene-1,2-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1=NN(C(=C1C(=O)C2=C(C=C(C=C2)Cl)Cl)OCC(=O)C3=CC=CC=C3)C</smiles> is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and 2-oxo-2-phenylethoxy groups, respectively. A pro-herbicide (for the corresponding 5-hydroxypyrazole), it is used as a pre- or post-emergence herbicide for the control of annual and perennial weeds in rice. It has a role as a proherbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of acetophenones, a member of pyrazoles and a dichlorobenzene.
The molecule <smiles>OC(=O)CNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A C-nitro compound that is the N-(p-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has the role of epitope. It is also related to or classified as N-acylglycine . It is also related to or classified as C-nitro compound, phosphonic ester.
The molecule <smiles>CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methyl group at position 8. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It derives from a (2S)-flavanone.
The molecule <smiles>[Na+].COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC</smiles> is pantoprazole sodium. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It has the role of anti-ulcer drug. It is also related to or classified as organic sodium salt.
The molecule <smiles>COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C)c1ccccc1</smiles> is A monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as monomethoxyflavanone, monohydroxyflavanone.
The molecule <smiles>[H][C@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(CC1(C)C)[C@]23O</smiles> is A sesquiterpenoid consisting of a tricyclic carbon skeleton functionalised by a tertiary hydroxy group.  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid, organic tricyclic compound.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC(O)=O)C(O)=O</smiles> is A glutathione conjugate that is the S-cyano(indol-3-yl)methyl derivative of glutathione. It has the role of metabolite. Its functional parent is indole-3-acetonitrile. It is a conjugate acid of gammaGluCys(IAN)Gly(1-). It is also related to or classified as nitrile . It is also related to or classified as glutathione conjugate, indoles.
The molecule <smiles>CC1=NN=C(C(=O)N1N)C2=CC=CC=C2</smiles> is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6. It has a role as an environmental contaminant, a xenobiotic and a herbicide.
The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O</smiles> is (S)-2-acetamido-6-oxopimelic acid. Its functional parent is (S)-2-amino-6-oxopimelic acid. It is a conjugate acid of (S)-2-acetamido-6-oxopimelate(2-). It is also related to or classified as dicarboxylic fatty acid, oxo dicarboxylic acid, N-acyl-amino acid.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate . It is also related to or classified as octanoate ester .
The molecule <smiles>C[C@]12CCC3=C([C@@]1(CC[C@@H]2[C@@H](CC[C@@H](C(C)(C)O)O)C(=O)O)C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C</smiles> is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 24 and 25, a carboxylic acid at position 21 and an oxo grouo at position 3 (the 24S stereoisomer). Isolated from the fruit bodies of Fomitopsis pinicola, it exhibits antiinflammatory activity against cylooxygenase-1 (COX-1) and cylooxygenase-2 (COX-2). It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tetracyclic triterpenoid, an oxo monocarboxylic acid and a diol. It derives from a hydride of a lanostane.
The molecule <smiles>CC(=O)[C@H](N)C([O-])=O</smiles> is L-2-amino-3-oxobutanoate. Its functional parent is butyrate. It is also related to or classified as 3-oxo monocarboxylic acid anion . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>CCNc1nc(O)nc(NC(C)C)n1</smiles> is A monohydroxy-1,3,5-triazine that is  atrazine in which the chloro group has been replaced by a hydroxy group. It has the role of human xenobiotic metabolite. It has the role of marine xenobiotic metabolite. Its functional parent is atrazine. It is also related to or classified as diamino-1,3,5-triazine, monohydroxy-1,3,5-triazine.
The molecule <smiles>COc1c(C)c(O)c(C)c2oc(cc(=O)c12)-c1ccccc1</smiles> is A monohydroxyflavone that is flavone substituted by a hydroxy group at position 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as monomethoxyflavone . It is also related to or classified as monohydroxyflavone.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O</smiles> is A synthetic tetrapeptide comprising Ac-Cha, Arg, Disc and Met-NH2 residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy fatty acid having (5S)-, (6R)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has the role of metabolite. It has the role of human metabolite. It is a conjugate acid of lipoxin A4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, lipoxin.
The molecule <smiles>CCCCCCCCCCC(C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxylauroyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-carboxylauroyl-CoA.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N</smiles> is an adenosine bisphosphate having two monophosphate groups at the 3'- and 5'-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an adenosine 3',5'-bismonophosphate(4-).
The molecule <smiles>COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of  chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of plant metabolite. Its functional parent is trans-chalcone. It is also related to or classified as chalcones . It is also related to or classified as monomethoxybenzene, polyphenol.
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O</smiles> is A synthetic tetrapeptide comprising Ac-Cha, Cpg, Tic and Met-NH2 residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C/C=C\\1/C[NH+]2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of 15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of a 15alpha-stemmadenine.
The molecule <smiles>C[C@@]12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O</smiles> is a C19-gibberellin obtained by formal dehydrogenation across the 2,3-position of gibberellin A9. It has a role as a mouse metabolite. It is a C19-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A9.
The molecule <smiles>C[C@](O)(CO)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is 4-CDP-2-C-methyl-D-erythritol. It has the role of Escherichia coli metabolite. It is a conjugate acid of 4-CDP-2-C-methyl-D-erythritol(2-).   It is also related to or classified as nucleotide-alditol . It is also related to or classified as alditol 4-phosphate, tetritol phosphate.
The molecule <smiles>COc1c(C)c(O)c(C)c2O[C@@](O)(CC(=O)c12)c1ccccc1</smiles> is A dihydroxyflavanon that is (2S)-flavanone substituted by hydroxy groups at positions 2 and 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as 2-hydroxyflavanones . It is also related to or classified as monomethoxyflavanone, dihydroxyflavanone.
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O</smiles> is A synthetic tetrapeptide comprising Ac-Cha, Arg, Tic and Met-NH2 residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>ONc1cc[n+]([O-])c2ccccc12</smiles> is 4-(hydroxyamino)quinoline N-oxide.  It is also related to or classified as aminoquinoline . It is also related to or classified as quinoline N-oxide.
The molecule <smiles>CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl</smiles> is an organochlorine insecticide, an organochlorine acaricide, an organofluorine insecticide, an organofluorine acaricide, a member of monochlorobenzenes, a nitrile, a member of (trifluoromethyl)benzenes and an aromatic ether. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a valine.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is A tripeptide that consists of L-gamma-glutamyl-L-cysteinyl-L-glutamic acid in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has the role of metabolite. Its functional parent is cysteine. Its functional parent is indole-3-acetonitrile. Its functional parent is glutamic acid. It is a conjugate acid of gammaGluCys(IAN)Glu(2-). It is also related to or classified as nitrile .  It is also related to or classified as tripeptide . It is also related to or classified as indoles, S-conjugate.
The molecule <smiles>O1C(C(OC(=O)CC(O)(CC(O)=O)C)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=C(OC)C(OC)=C3OC)C4=CC(OC)=C(OC)C=C4)CO</smiles> is Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N</smiles> is an N-acetylglycinate salt resulting from the reaction of diminazene with 2 mol eq. of N-acetylglycine. It has a role as an antiparasitic agent and a trypanocidal drug. It contains a diminazene(2+).
The molecule <smiles>O(C=1C(O)=C(O)C=C(OC)C1)C</smiles> is 3,5-dimethoxybenzene-1,2-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>Cc1c(O)c(C)c2O[C@H]([C@H](O)C(=O)c2c1O)c1ccccc1</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 the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. 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 trihydroxyflavanone.
The molecule <smiles>CC(C)C[C@H](N(C)C(=O)[C@H](CO)NC(=O)C1Cc2cccc3CCC(NC(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC4CCCCC4)NC(C)=O)C(=O)N1c23)C(N)=O</smiles> is A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Haic, Ser and MeLeu-NH2 residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is A ergosteryl ester obtained by formal condensation of the 3-hydroxy group of ergosterol with the carboxy group of hexadecanoic (palmitic) acid. A natural product found in Chaetomium globosum and Chaetomium longirostre. It has the role of metabolite. It is also related to or classified as ergosteryl ester .
The molecule <smiles>COC1=CC(=CC(=C1O)/C(=C\\C2=CC(=C(C=C2)O)OC)/C(=O)O)/C=C/C(=O)O</smiles> is a polyphenol composed of two molecules of ferulic acid joined by a bond between positions 8 and 5'. It has a role as a plant metabolite and an Aspergillus metabolite. It is a polyphenol, a member of methoxybenzenes, a dicarboxylic acid and an olefinic compound. It derives from a ferulic acid.
The molecule <smiles>C/C=C(\\C)/C(=O)NCC(=O)O</smiles> is an N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group. It has a role as a metabolite. It derives from a glycine.
The molecule <smiles>CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC</smiles> is a benzylisoquinoline alkaloid muscle relaxant which constitutes the active component of curare. It has a role as a nicotinic antagonist, a muscle relaxant and a drug allergen. It derives from a hydride of a tubocuraran.
The molecule <smiles>CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O</smiles> is a member of the class of tryptamines that is melatonin with a hydroxy group substituent at position 6. It has a role as a metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a melatonin.
The molecule <smiles>COc1c(C)c(O)c(C)c2occ(-c3ccccc3)c(=O)c12</smiles> is A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 5, a hydroxy group at position 7 and methyl groups at positions 6 and 8. 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 the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of plant metabolite. Its functional parent is isoflavone. It is also related to or classified as hydroxyisoflavone, methoxyisoflavone.
The molecule <smiles>CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO</smiles> is A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate in which the chiral centre has S configuration. It is also related to or classified as (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate .
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is A lanosterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of hexadecanoic (palmitic) acid. It is also related to or classified as lanosteryl ester .
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H]4C[C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O</smiles> is a proanthocyanidin isolated form Ephedra sinica. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan.
The molecule <smiles>[C@@H]1(OC([C@@H]([C@H]1O)O)=O)CO</smiles> is D-xylono-1,4-lactone. It has the role of mouse metabolite. Its functional parent is D-xylonic acid. It is also related to or classified as xylonolactone.
The molecule <smiles>CC[C@H]1C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O[C@H](C[C@H](/C=C(/C[C@@H](C(=O)N1)C)\\C)C)C)C2=CC=C(C=C2)O)CC3=C(NC4=CC=CC=C43)Br)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a cyclodepsipeptide, an organobromine compound and a member of indoles.
The molecule <smiles>OCc1ccc(cc1)S([O-])(=O)=O</smiles> is an arenesulfonate that is the conjugate base of 4-(hydroxymethyl)benzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is also related to or classified as arenesulfonate oxoanion.
The molecule <smiles>COc1cc2ccnc3C(=O)c4cc5OCOc5cc4-c(c1OC)c23</smiles> is an oxoaporphine alkaloid isolated from Annona glabra and has been shown to exhibit acetylcholinesterase inhibitory activity. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite. Its functional parent is aporphine. It is also related to or classified as oxoaporphine alkaloid, aromatic ether, oxacycle, organic heteropentacyclic compound, alkaloid antibiotic.
The molecule <smiles>CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO</smiles> is A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has S-configuration at the chiral centre. It is a conjugate acid of (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate. It is also related to or classified as (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid .
The molecule <smiles>OC1OC(=O)C(=C1Cc1ccccc1)c1ccccc1</smiles> is A butenolide that is furan-2(5H)-one which is substituted by a phenyl group at position 3, a benzyl group at position 4, and a hydroxy group at position 5 (the (-)-enantiomer). A secondary metabolite obtained from Aspergillus nidulans. It has the role of Aspergillus metabolite. It is also related to or classified as butenolide . It is also related to or classified as cyclic acetal.
The molecule <smiles>[O-][V](=O)([O-])[O-].[Na+].[Na+].[Na+]</smiles> is an inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-) It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It contains a vanadate(3-).
The molecule <smiles>CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O</smiles> is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.
The molecule <smiles>COc1cc2ccnc3C(=O)c4ccccc4-c(c1OC)c23</smiles> is Lysicamine. It has the role of metabolite. It is also related to or classified as oxoaporphine alkaloid, alkaloid antibiotic.
The molecule <smiles>CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O</smiles> is A oxa fatty acid anion and the conjugate base of colnelenic 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, oxa fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>CS([O-])(=O)=O.C[n+]1ccccc1\C=N\O</smiles> is pralidoxime mesylate. It has the role of cholinergic drug. It has the role of cholinesterase reactivator. It is also related to or classified as methanesulfonate salt, pyridinium salt.
The molecule <smiles>C1=CC=C(C=C1)C2C(=O)N=C(O2)N</smiles> is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a phenyl group at position 5. A central nervous system stimulant, it was used to treat hyperactivity disorders in children, but withdrawn from use following reports of serious hepatotoxicity. It has a role as a central nervous system stimulant.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyhexacosanoic acid. Its functional parent is 3-hydroxyhexacosanoic acid. It is a conjugate acid of 3-hydroxyhexacosanoyl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA .