mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@@H]([C@](C)(C(=O)O)O)C(=O)O)C(=O)O</smiles> is A 3-hydroxybutane-1,2,3-tricarboxylic acid which has (2S,3R) configuration. It has the role of Escherichia coli metabolite. It is a conjugate acid of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate. It is also related to or classified as 3-hydroxybutane-1,2,3-tricarboxylic acid .
The molecule <smiles>C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O</smiles> is an anthocyanidin cation that is flavylium substituted by a hydroxy groups at positions 3, 5, 7 and 4'. It has a role as a plant metabolite. It is a conjugate acid of a pelargonidin(1-).
The molecule <smiles>C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]</smiles> is a member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a (5-nitro-1,3-thiazol-2-yl)sulfanediyl group at position 5. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.7uM) and exhibits antibacterial properties. It has a role as a c-Jun N-terminal kinase inhibitor and an antibacterial agent. It is a member of thiadiazoles, a member of 1,3-thiazoles, a primary amino compound, a C-nitro compound and an organic sulfide.
The molecule <smiles>C1CN2CC3=C(CC2C4=CC(=C(C=C41)O)O)C=CC(=C3O)O</smiles> is a berberine alkaloid that is berbine substituted by hydroxy groups at positions 2, 3, 9 and 10. It has a role as a metabolite. It is a berberine alkaloid, a polyphenol and an organic heterotetracyclic compound. It derives from a berbine.
The molecule <smiles>Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1</smiles> is clemizole(1+). It is a conjugate acid of clemizole. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>CC(=CCC/C(=C/CCC(=C)C=C)/C)C</smiles> is a beta-farnesene in which the double bond at position 6-7 has E configuration. It is the major or sole alarm pheromone in most species of aphid. It has a role as an alarm pheromone and a metabolite.
The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)[O-])N)O)O</smiles> is a L-alpha-amino acid anion which is the conjugate base of L-dopa, obtained by deprotonation of the carboxy group: major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a L-dopa.
The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(C[N+]3(CCC=4C5=C(C=CC(=C5)OC)NC42)[H])[H])CC)[H])[H]</smiles> is A tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogaine. Its functional parent is noribogaine(1+). It is a conjugate acid of ibogaine. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>C=1(C=NC(=CC1)C(F)(F)F)[C@H]([S@@](C)(=NC#N)=O)C</smiles> is A [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at the sulfur atom and R configuration at the carbon attached to position 3 of the pyridine ring. It is also related to or classified as [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide .
The molecule <smiles>C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP([O-])([O-])=O</smiles> is the conjugate acid of 4-O-phosphohygromycin B having an anionic phosphate group and all three amino groups protonated; major species at pH 7.3. It is a conjugate acid of 4-O-phosphohygromycin B. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CC(=O)O</smiles> is an O-acyl-D-carnitine in which the acyl group specified is malonyl. It derives from a malonic acid. It is an enantiomer of an O-malonyl-L-carnitine.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.O.O.O.O.O.O.O.O</smiles> is a cationic fluorescent dye derived from a bis-sulfonated phenylazonaphthalene. It has a role as a fluorochrome. It is an azo compound and an organosulfonate oxoanion.
The molecule <smiles>CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3,5-dichloro-4-methylbenzamide with the amino group of 3-amino-1-chloro-3-methylpentan-2-one. It is a member of benzamides, an alpha-chloroketone and a dichlorobenzene.
The molecule <smiles>CC=[N+]=[N-]</smiles> is a diazo compound in which the diazo group is attached to an ethylidene group. It has a role as a metabolite.
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)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCOC1=CC=C(C=C1)C[C@@H](C(=O)[O-])[NH3+])C</smiles> is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of 4-O-dimethylallyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (25S)-5beta-spirostan-3beta-yl beta-D-glucoside. Its functional parent is (25S)-5beta-spirostan-3beta-ol. It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)(C(=O)O)O)O</smiles> is an amino disaccharide consisting of two alpha(2->9)-linked sialic acid units; corresponds to the repeating unit in the group C polysaccharide of Neisseria meningitidis (MenC).
The molecule <smiles>Oc1c([O-])c(=O)c1=O</smiles> is A carbon oxoanion which is a monoanion obtained by the deprotonation of one of the hydroxy groups of squaric acid. It is a conjugate acid of squarate. It is also related to or classified as carbon oxoanion.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 4-position. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N</smiles> is a kynurenine that has L configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a non-proteinogenic L-alpha-amino acid and a kynurenine. It is a conjugate acid of a L-kynureninate. It is an enantiomer of a D-kynurenine. It is a tautomer of a L-kynurenine zwitterion.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolmonoside. The major species at pH 7.3. It is a conjugate base of a steviolmonoside.
The molecule <smiles>C1=CC=C2C=C3C=CC=CC3=CC2=C1</smiles> is a polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement. It is an ortho-fused polycyclic arene and a member of acenes.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=CC=CC=CC([C@H](CCCCCC(=O)[O-])O)O)O</smiles> is a docosanoid anion that is the conjugate base of (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid.
The molecule <smiles>C[C@H](C(O)=O)[C@@](C)(O)C(O)=O</smiles> is the (2R,3S)-diastereomer of 2,3-dimethylmalic acid. It is a conjugate acid of (2R,3S)-2,3-dimethylmalate(2-). It is also related to or classified as 2,3-dimethylmalic acid . It is also related to or classified as dicarboxylic fatty acid.
The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O[C@H]6[C@@H]([C@H](O[C@@H]([C@H]6O)O)CO)O)CO)O)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)O</smiles> is a heptasaccharide derivative in which a backbone of one glucuronic acid, one 6-O-acetyl and three mannose residues is branched at each of the two non-terminal mannoses with a xylose residue, linked alpha(1->2).
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is a retinoate that is the conjugate base of all-trans-retinoic acid. It has a role as a human metabolite. It is a conjugate base of an all-trans-retinoic acid.
The molecule <smiles>C(CCCC=O)CCCC(=O)[O-]</smiles> is an aldehydic acid anion that is the conjugate base of 9-oxononanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an aldehydic acid anion, an omega-oxo fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 9-oxononanoic acid.
The molecule <smiles>CC1=C(N=C2C(=O)NC(=NC2=N1)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O</smiles> is a member of the class of methanopterins obtained by formal dehydrogenation at positions 5, 6, 7 and 8 of tetrahydromethanopterin. The parent of the class of methanopterins
The molecule <smiles>C(C(C(C(=O)COP(=O)([O-])[O-])O)O)C(C(=O)[O-])[NH3+]</smiles> is dianion of 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid having anionic carboxyl and phosphate groups and a protonated amino group. It is a conjugate base of a 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid.
The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C4=CC(=O)C5=C(C=C(C=C5O4)O)O</smiles> is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7'' has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin and a (-)-(7R,8S)-guaiacylglycerol.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a UDP-D-galactose(2-) in which the anomeric centre of the galactose moiety has alpha-configuration. It is an UDP-D-galactose(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-galactose.
The molecule <smiles>N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups and that at position 2 replaced by hydrogen. It has the role of antibacterial agent. Its functional parent is streptamine. It is also related to or classified as amino cyclitol.
The molecule <smiles>C1=CC(=CC(=C1)O)CO</smiles> is a hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group. It has a role as a metabolite. It is a member of phenols and a hydroxybenzyl alcohol.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H](C(=O)[C@@H]1O)O)O)O)[NH+]=C(N)N</smiles> is a guanidinium ion that is the conjugate acid of 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol; major species at pH 7.3. It is a conjugate acid of a 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol.
The molecule <smiles>CC(=O)OCC1=CC(=C(C=C1)OC(=O)C)OC</smiles> is a phenyl acetate that is the diacetate obtained from the formal condensation of the two hydroxy groups of vanillyl alcohol with two molecules of acetic acid. It is a monomethoxybenzene and a member of phenyl acetates. It derives from a vanillyl alcohol.
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)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O)O)CCO</smiles> is a lipoxin anion that is the conjugate base of 20-hydroxy-lipoxin B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a lipoxin anion. It derives from a lipoxin B4(1-). It is a conjugate base of a 20-hydroxylipoxin B4.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide consisting of a beta-D-glucopyranose residue and two beta-D-xylopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from a beta-D-Glcp-(1->2)-beta-D-Xylp.
The molecule <smiles>C(CO)CSCCO</smiles> is an aliphatic sulfide that is propan-1-ol substituted by a (2-hydroxyethyl)thio group at position 3. It has a role as a metabolite. It is an aliphatic sulfide and a diol.
The molecule <smiles>OP(=S)([O-])[S-]</smiles> is a phosphorus oxoanion obtained by selective deprotonation of the SH goup and one of the OH groups of dithiophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a dithiophosphoric acid.
The molecule <smiles>CCCCCC(/C=C/C=O)O</smiles> is an enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position. It has a role as a human metabolite. It is a hydroxyaldehyde, an enal and a 4-hydroxynonenal.
The molecule <smiles>C1COCCN1CCNC(=O)C2=CC=C(C=C2)Cl</smiles> is a member of the class of benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(morpholin-4-yl)ethyl group at the nitrogen atom. It acts as a reversible monoamine oxidase inhibitor and is used in the treatment of depression. It has a role as a xenobiotic, an environmental contaminant and an antidepressant. It is a member of monochlorobenzenes, a member of morpholines and a member of benzamides.
The molecule <smiles>CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCCC5</smiles> is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a 6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a (p-isopropoxyphenyl)aminocarbonyl group. Tandutinib is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-carbamoylpiperazine, a N-arylpiperazine, a member of quinazolines, a member of piperidines, an aromatic ether, a tertiary amino compound and a member of phenylureas.
The molecule <smiles>CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C</smiles> is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two methyl substituents at positions 2 and 9. It has a role as a chelator.
The molecule <smiles>[C@H]1([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)N)O)N)O)N)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]5[C@]6(NC(N[C@]6(CS5)[H])=O)[H])=O)=O)N)O</smiles> is A tetrasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins, tetrasaccharide derivative.
The molecule <smiles>[C@@H]12C(C)(C)[C@@H]1CCC([C@]3([C@]2([C@](CC3)(O)C)[H])[H])=C</smiles> is A tricyclic sesquiterpenoid that is 4-methylidenedecahydro-1H-cyclopropa[e]azulene carrying three methyl substituents at positions 1, 1 and 7 as well as a hydroxy substituent at position 7. It has the role of volatile oil component. It has the role of vasodilator agent. It has the role of anaesthetic. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound, olefinic compound.
The molecule <smiles>C1=CC(=CC=C1CC[NH3+])OS(=O)(=O)[O-]</smiles> is a zwitterion obtained by transfer of a proton from the sulfate to the amino group of tyramine sulfate; major species at pH 7.3. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a tautomer of a tyramine sulfate.
The molecule <smiles>C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an (S)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S,3S)-3-hydroxy-2-methylbutanoic acid. It has the role of mouse metabolite. Its functional parent is butyryl-CoA. Its functional parent is (2S,3S)-3-hydroxy-2-methylbutanoic acid. It is a conjugate acid of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-). It is also related to or classified as (S)-3-hydroxyacyl-CoA . It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as hydroxybutanoyl-CoA, methylbutanoyl-CoA.
The molecule <smiles>C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 5,7-dinitro-8-hydroxynaphthalene-2-sulfonic acid. It has a role as a histological dye. It contains a flavianate.
The molecule <smiles>C1C(=C(C(=O)O1)C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O</smiles> is a butenolide that is furan-2(5H)-one substituted by a 4-hydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a polyphenol and a butenolide.
The molecule <smiles>C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C</smiles> is a pentacyclic triterpenoid that is taraxastane with a beta-hydroxy group at position 3. It has a role as a metabolite and an anti-inflammatory agent. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of a taraxastane.
The molecule <smiles>C1=C[C@H]([C@@](C=C1)(C(=O)[O-])O)O</smiles> is the (1S,6R)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate. It is a conjugate base of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is an enantiomer of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=CC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine, two thymidine residues and one deoxycytidine residue connected by 3'->5' phosphodiester linkages in the sequence AATTCAA.
The molecule <smiles>CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O</smiles> is the (2S,3S)-diastereomer of 2-hydroxytridecane-1,2,3-tricarboxylic acid. It is a conjugate acid of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CCO/C=C/1\\C(=O)OC(=N1)C2=CC=CC=C2</smiles> is a 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a chemical allergen used for immunological experiments, particularly for experiments on delayed type hypersensitivity. It has a role as an allergen. It is a member of 1,3-oxazoles and a gamma-lactone.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It derives from a 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-).
The molecule <smiles>C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)C(=C)C)C)C</smiles> is a hopanoid that consists of hop-22(29)-ene carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid and a pentacyclic triterpenoid. It derives from a hop-22(29)-ene.
The molecule <smiles>C[C@H](CC[C@H](O)C(C)(C)O)C1[C@H](C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@]4(C)CO)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Cyclofoetoside B. It is also related to or classified as 4beta-hydroxymethyl steroid .  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C(O)=O</smiles> is A C16 polyunsaturated fatty acid that is the (10R,11S)-epoxy derivative of trideca-2,6-dienoic acid. Its functional parent is trideca-2,6-dienoic acid. It is a conjugate acid of (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid, epoxy fatty acid, alpha,beta-unsaturated monocarboxylic acid.