mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(S(O)(=O)=O)C=1C=C2C(=CC1)C=CN2</smiles> is A member of the class of indoles that is 6-hydroxyindole in which the phenolic hydrogen has been replaced by a sulfo group. It is a conjugate acid of 6-hydroxyindole sulfate(1-). It is also related to or classified as indoles, aryl sulfate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 3. It is an amino disaccharide and an oligosaccharide sulfate.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C([O-])=O</smiles> is an amino acid zwitterion that is the dizwitterionic form of Ile(5)-angiotensin II having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It has the role of human metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(C)C(O)(O)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2,2-dihydroxy-3-methylbutanoic acid resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It has the role of human metabolite. It is also related to or classified as 2-hydroxy fatty acid anion .
The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC([O-])=O</smiles> is A glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosylglycine. It is also related to or classified as glyco-amino-acid anion.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)(CC(O)=O)C</smiles> is Apigenin 7-[6''-(3-Hydroxy-3-methylglutaryl)glucoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@H]1(NC(=O)NC1=O)CCSC</smiles> is an L-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. Its functional parent is L-methionine. It is also related to or classified as L-5-monosubstituted hydantoin .
The molecule <smiles>CC(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</smiles> is an acyl-CoA(4-) that is the tetraanion of isobutyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isobutyryl-CoA.
The molecule <smiles>O=C1C=C[C@H]([C@@]1(O)C(=O)CCCCCCCCCCCC)OC(=O)C</smiles> is 4-O-Acetyl hygrophorone D12. It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>OC(C1=CC=CC=C1)C(=O)C(O)=O</smiles> is Hydroxyphenylpyruvic acid. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C1(=CC=C(C(=C1)O)O)/C=C/C(O[C@H]2[C@@H]([C@@H](C=C(C2)C(=O)[O-])O)O)=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 5-[(E)-caffeoyl]shikimic acid. Major structure at pH 7.3. It has the role of plant metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion, cyclohexenecarboxylate.
The molecule <smiles>C1=CN(OC1=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 3-(5-oxoisoxazolin-2-yl)-L-alanine; major species at pH 7.3. It is a tautomer of a 3-(5-oxoisoxazolin-2-yl)-L-alanine.
The molecule <smiles>CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1</smiles> is A carboxylic ester resulting from the formal condensation between (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid and the alcoholic hydroxy group of (2S)-hydroxy(3-phenoxyphenyl)acetonitrile. It has the role of pyrethroid ester insecticide. Its functional parent is (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid. It is also related to or classified as nitrile . It is also related to or classified as carboxylic ester .  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether, cyclopropanes.
The molecule <smiles>C[Si](C)(C)c1ccc(O)cc1</smiles> is an organosilicon compound that is phenol substituted by a trimethylsilyl group at position 4.  It is also related to or classified as phenols . It is also related to or classified as organosilicon compound.
The molecule <smiles>C1CC[AsH]C1</smiles> is arsolane. It is also related to or classified as saturated organic heteromonocyclic parent, arsolanes.
The molecule <smiles>C(SC)C[C@@H](C(=O)[O-])NC(=O)N</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-methionine. Major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion .
The molecule <smiles>C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It has a role as a mouse metabolite. It derives from a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-).
The molecule <smiles>C1CCNC1</smiles> is A cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family. It is also related to or classified as saturated organic heteromonocyclic parent, azacycloalkane, pyrrolidines.
The molecule <smiles>NC(Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>ClC(C#CC#CC#CC)C(O)CO</smiles> is Chondrosterin H. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>O1[C@@]23[C@]([C@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H](C/C=C/C(OC)(C)C)C)[H])(CC4)C)C)(C=C2)[H])C1OC)(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C3(C)C)[H]</smiles> is Goyaglycoside c.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>[O-]S(OC=1C=C2OC(C=CC2=CC1)=O)(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of umbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It is also related to or classified as aryl sulfate oxoanion .
The molecule <smiles>CC(C)CN1C2=NN(C(=C2C(=O)N(C1=O)C)C3=CC=NC=C3)CC4=CC=CC5=CC=CC=C54</smiles> is a pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by 1-naphthylmethyl, 4-pyridyl, methyl, and isobutyl groups, respectively. It derives from an alloxanthine.
The molecule <smiles>OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O</smiles> is uroporphyrinogen I. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of uroporphyrinogen I(8-). It is also related to or classified as uroporphyrinogen.
The molecule <smiles>[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> is an amino-acid cation comprising fructosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of fructosyllysine. It is also related to or classified as amino-acid cation.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC(=O)/C(/C)=C\C)C=C4)CO</smiles> is Luteolin 7-glucoside-4'-(Z-2-methyl-2-butenoate). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>C(=O)(OC(C)(C)C)C[C@H]1C=2N(C3=C(C(=N1)C4=CC=C(C=C4)Cl)C(=C(S3)C)C)C(=NN2)C</smiles> is A member of the class of thienotriazolodiazepines that is the tert-butyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. An inhibitor of bromodomain-containing protein 4 that exhibits anti-cancer and cardioprotective properties. It has the role of bromodomain-containing protein 4 inhibitor. It has the role of ferroptosis inducer. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of cardioprotective agent. It is also related to or classified as tert-butyl ester . It is also related to or classified as organochlorine compound .  It is also related to or classified as carboxylic ester . It is also related to or classified as thienotriazolodiazepine.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N[C@H](C(=O)NC1=C)[C@H]([C@@]2(O)C(=O)N(C)C3=C2C=CC=C3)C</smiles> is Maremycin D1. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=CC=C(C([O-])=O)C(=O)C1=[N+]=[N-]</smiles> is A monocarboxylic acid anion that is the conjugate base of cremeomycin resulting from the 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>C12=CC(=CC=C2C=CC(O1)=O)O</smiles> is A hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. It has the role of fluorescent probe. It has the role of plant metabolite. It has the role of food component. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)[O-])O)[O-])C(=O)N)[NH+](C)C)O</smiles> is an organic anion that is the major structure of chlortetracycline at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a chlortetracycline.
The molecule <smiles>O=C1N(C=CCC(=O)OC(C(C)(C)C)CC(CCCCC1C)C)C</smiles> is Laingolide A. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C</smiles> is tetramethrin. It has the role of pyrethroid ester insecticide. Its functional parent is chrysanthemic acid. It is also related to or classified as phthalimide insecticide, cyclopropanecarboxylate ester, maleimides.
The molecule <smiles>O=C1C2=C(C(O)=CC=C2)C(=O)[C@@H]3[C@]1([C@H]4OC(=O)C[C@H]4O[C@]35O[C@H](C[C@@H]([C@@H]5O)O)C)CC(=O)C</smiles> is Griseusin F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=C2[C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])C)[H]</smiles> is A 3-oxo-5alpha-steroid that is 5alpha-estrane which is substituted by an oxo group at position 3, a hydroxy group at the 17beta position, and which has a double bond between positions 1 and 10. It is a 19-norsteroid arising from successive oxidation of dihydrotestosterone at C19.  It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as C18-steroid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O</smiles> is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 5-hydroxystearic acid. It has a role as a human metabolite, an anti-inflammatory agent and a hypoglycemic agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 5-PAHSA(1-).
The molecule <smiles>O=C(O)C1(O)C2(OC(CCCCC(CC3=CC=CC=C3)C)(OC1C(=O)O)[C@@H]([C@H]2OC(=O)CC/C=C/C(CCCC4=CC=CC=C4)C)O)C(=O)O</smiles> is Desacetoxy-zaragozic acid C. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>OC(=O)C(=O)CC1=CC(O)=CC=C1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-hydroxyphenyl group. It has the role of human metabolite. Its functional parent is pyruvic acid. It is a conjugate acid of 3-hydroxyphenylpyruvate. It is also related to or classified as phenols . It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>OS(OC=1C=C2OC(C=CC2=CC1)=O)(=O)=O</smiles> is A member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. Its functional parent is umbelliferone. It is a conjugate acid of umbelliferone sulfate(1-). It is also related to or classified as coumarins, aryl sulfate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O</smiles> is a Delta(4)-beta-D-GlcpA-(1->3)-D-GalpNAc4S in which the the carbon bearing the anomeric hydroxy group has beta- configuration. It derives from a 4,5-dehydro-D-glucuronic acid and a N-acetyl-beta-D-galactosamine 6-sulfate.
The molecule <smiles>C(CCC)(=O)N[C@@H](CCC(N)=O)C(=O)O</smiles> is butyrylglutamine. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide . It is also related to or classified as L-glutamine derivative.
The molecule <smiles>FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl</smiles> is lufenuron. It is also related to or classified as dichlorobenzene .  It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic ether, benzoylurea insecticide, N-acylurea.
The molecule <smiles>C(C(=O)[O-])[C@](C(=O)[O-])(O)C(C)C</smiles> is A 2-isopropylmalate(2-) with S-configuration at the chiral centre. It is also related to or classified as 2-hydroxydicarboxylate(2-) . It is also related to or classified as 2-isopropylmalate(2-) .
The molecule <smiles>CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccc(Br)cc2)c1)c1ccc(OC(F)F)cc1</smiles> is ZXI 8901. It has the role of pyrethroid ester insecticide. It has the role of pyrethroid ester acaricide. Its functional parent is 2-(4-hydroxyphenyl)-3-methylbutyric acid. It is also related to or classified as organobromine compound . It is also related to or classified as organofluorine insecticide, organofluorine acaricide.
The molecule <smiles>CC(=O)OP(O)([O-])=O</smiles> is an acyl monophosphate(1-) that is the conjugate base of acetyl dihydrogen phosphate. It has the role of Escherichia coli metabolite. It is a conjugate acid of acetyl phosphate(2-). It is also related to or classified as acyl monophosphate(1-) .
The molecule <smiles>O=C1N(OC)C(=C(O)[N@+]2([C@@]1(OC3=C(C=CC(=C3)C4=C(OC(=O)C)C(OC(=O)C)=C(C5=CC=C(O)C=C5)C(=C4OC(=O)C)OC(=O)C)O2)[C@H](CC)C)[O-])[C@H](CC)C</smiles> is Phellodonin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@@]12CC[C@H](COC)\C1=C\[C@@]1(C)[C@@H](O)CC([C@H](C)COC(C)=O)=C1[C@@H](O[C@H]1O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]1O)[C@H](O)[C@@H]2C</smiles> is fusicoccin. It has the role of toxin. It is also related to or classified as acetate ester .
The molecule <smiles>CC1=C(C(=C(C(=C1Cl)[O-])C/C=C(\\C)/CC/C=C(\\C)/[C@@H]2C[C@@H](C(O2)(C)C)O)O)C=O</smiles> is a phenolate anion resulting from the deprotonation of the hydroxy group that is para- to the aldehyde group of ascofuranol. The major species at pH 7.3. It is a conjugate base of an ascofuranol.
The molecule <smiles>[Na+].C[C@]12CC[C@H]3C(=CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CCC2=O</smiles> is equilin sodium sulfate. Its functional parent is equilin. It is also related to or classified as steroid sulfate.
The molecule <smiles>[NH2+]1[C@@H](CC=2C=3C(NC2)=CC=CC3)CN([C@H](C1)C(C)C)C(=O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as secondary ammonium ion . It is also related to or classified as piperazines.
The molecule <smiles>O(C(CCCC(OC)=O)C)C(=O)C</smiles> is Methyl 5-acetoxyhexanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(C)Nc1nc(N)nc(Cl)n1</smiles> is A chloro-1,3,5-triazine that is  6-chloro-1,3,5-triazine-2,4-diamine in which one of the hydrogens of the amino group is replaced by a propan-2-yl group. It has the role of marine xenobiotic metabolite. Its functional parent is 6-chloro-1,3,5-triazine-2,4-diamine. It is also related to or classified as chloro-1,3,5-triazine, diamino-1,3,5-triazine.
The molecule <smiles>O[C@H]([C@@H](O)C(=O)CO)[C@H](O)C([O-])=O</smiles> is A ketogluconate that is the conjugate base of 5-dehydro-L-gluconic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as ketogluconate.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.O=[W]123O[W]45(=O)O[W]6(=O)(O1)O[W]17(=O)O[W]8(=O)(O2)O[W]29(=O)O[W]%10(=O)(O3)O[W]3(=O)(O4)O[W]4(=O)(O5)O[W]5(=O)(O6)O[W]6(=O)(O1)O[W]1%11(=O)O[W](=O)(O8)(O7)O[W](=O)(O2)(O[W]2(=O)(O9)O[W](=O)(O%10)(O3)O[W](=O)(O4)(O5)O[W](=O)(O2)(O6)O1)O%11</smiles> is diphosphooctadecatungstate(6-). It is also related to or classified as tungsten coordination entity, metal oxide cage compound.
The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2)CC(C)C</smiles> is Cyclo-(D-Leu-L-Trp). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>N12[C@@H](CC34C5([C@@H]1NC6=CC=CC=C56)CC7N([C@H]3NC8=CC=CC=C48)C[C@@H]([NH+](C7)C)C(C)C)C[NH+]([C@H](C2)C(C)C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as secondary ammonium ion . It is also related to or classified as tertiary ammonium ion . It is also related to or classified as piperazines.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H](C1OC(C=2C(=CC=CC2)O)=O)O)O)O)CO</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose. It has the role of plant metabolite. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as D-glucoside . It is also related to or classified as benzoate ester, O-acyl carbohydrate.
The molecule <smiles>C/C=C(/CO)\\C1=C(C(=CC(=O)O1)OC)CO</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2Z)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as a Chaetomium metabolite and an antibacterial agent. It is a member of 2-pyranones and a diol.
The molecule <smiles>C(C(C)C)(=O)N[C@@H](CCC(N)=O)C(=O)O</smiles> is isobutyrylglutamine. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide . It is also related to or classified as L-glutamine derivative.
The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SS[C@H](C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)N(C4=O)C</smiles> is N-methylpretrichodermamide B. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O1C2=C(C(OC)=CC(OCC=C(C)C)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3</smiles> is 3,5,8,3',4'-Pentamethoxy-7-prenyloxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[Mg++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the heptahydrate form of magnesium sulfate. It has the role of laxative. It has the role of cathartic. It is also related to or classified as magnesium salt, hydrate.
The molecule <smiles>[O-]S([O-])(=O)=O.CN\C(NCc1ccccc1)=[NH+]/C.CN\C(NCc1ccccc1)=[NH+]/C</smiles> is bethanidine sulfate. It has the role of antihypertensive agent. Its functional parent is bethanidine. It is also related to or classified as alkylammonium sulfate.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide consisting of beta-D-galactopyranose and D-galactopyranose joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is D-galactopyranose. It is also related to or classified as glycoside .
The molecule <smiles>OC(C1=CC=CC=C1)=CC(=O)C(OC)=O</smiles> is methyl 4-hydroxy-2-oxo-4-phenyl-3-butenoate. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>O=C1OC(=CC2=C1C3(OC(C)=CC3=O)C(C4=CC(O)=C(O)C=C4)O2)/C=C/C5=CC(OC)=C(O)C=C5</smiles> is Methylinoscavin A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C=1C=CC=C(C1NC(C)=O)OS([O-])(=O)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 2-acetamidophenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O)C(=O)O</smiles> is a uronic acid that is beta-D-glucuronic acid in which the hydroxy group at position 4 and the hydrogen at position 5 have been eliminated with the introduction of a double bond between positions 4 and 5. It is a uronic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(O)=O</smiles> is (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid. Its functional parent is cyclopropanecarboxylic acid. It is also related to or classified as organobromine compound .
The molecule <smiles>B1SBSBS1</smiles> is borthiin. It is also related to or classified as inorganic heterocyclic compound, inorganic aromatic compound.
The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCCCCCC(O)=O</smiles> is an octadecenoic acid having a double bond at position 11; and which can occur in cis- or trans- configurations. It is a conjugate acid of vaccenate(1-). It is also related to or classified as octadecenoic acid, straight-chain fatty acid.