mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCSC</smiles> is A thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucoberteroin(1-).  It is also related to or classified as organic sulfide . It is also related to or classified as thia-alkylglucosinolic acid.
The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is NAD zwitterion. It has the role of geroprotector. Its functional parent is deamido-NAD zwitterion. It is also related to or classified as NAD.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O)O</smiles> is a monosaccharide derivative that consists of gossypetin substituted by a 6-deoxy-alpha-L-mannopyranosyl moiety at position 8 via a glycosidic linkage. It is a monosaccharide derivative, a 7-hydroxyflavonol, a pentahydroxyflavone, an alpha-L-rhamnoside and a glycosyloxyflavone. It derives from a gossypetin.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)NC=O)O)O)OP(=O)(O)O</smiles> is the 5-N-formyl derivative of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate. It is a ribose monophosphate, a N-glycosyl compound, a pyrimidone, an aminopyrimidine and a formamidopyrimidine. It is a conjugate acid of a 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).
The molecule <smiles>COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)C#N.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile and hydrogen chloride. It has a role as a 5-hydroxytryptamine 2A receptor agonist. It contains a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+).
The molecule <smiles>CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c2ccccc12</smiles> is an N-methylated dihydro acridine carrying carbonitrile and N-carboxyethylcarbamoyl substituents at C-9. It has the role of hapten. It is also related to or classified as nitrile .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\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 polyunsaturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a (3E,5Z)-dienoyl-CoA(4-). It is a conjugate base of a (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA.
The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CNCC(=O)O</smiles> is a derivative of uridine, bearing an additional carboxymethylaminomethyl substituent at position 5 on the uracil ring. It is a glycine derivative and a member of uridines.
The molecule <smiles>C1=CC=C(C2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4Cl)C(C(=O)O)=N)C(C(=O)O)=N)Cl</smiles> is A member of the class of indoles obtained by dimerisation of 2-imino-3-(7-chloroindol-3-yl)propanoic acid. Its functional parent is 2-imino-3-(indol-3-yl)propanoic acid. It is also related to or classified as ketimine . It is also related to or classified as dicarboxylic acid, chloroindole.
The molecule <smiles>CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC</smiles> is a mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2,3-di-O-methylated 6-deoxysugar mycinose.
The molecule <smiles>C=1C=2C(C(=CC1)NC(NC(NC(/C=C/C=3C=CC=CC3)=O)C(Cl)(Cl)Cl)=S)=NC=CC2</smiles> is A member of the class of quinolines that is a mixed aminal resulting from the formal condensation oftrichloroacetaldehyde with the amide nitrogen of trans-cinnamamide and the primary amino group of 1-quinolin-8-ylthiourea. It is a selective inhibitor of cellular complexes that dephosphorylate eukaryotic translation initiation factor 2 subunit alpha (eIF2alpha). Its functional parent is trichloroacetaldehyde. Its functional parent is trans-cinnamamide. It is also related to or classified as secondary carboxamide .  It is also related to or classified as aminal . It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines, thioureas.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C(/C=C\\CCCCCCC(=O)[O-])OO</smiles> is a hydroperoxyicosatrienoate that is the conjugate base of (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid.
The molecule <smiles>CC(C)[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N</smiles> is an L-valyl ester obtained by formal condensation of the carboxy group of L-valine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-valyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>C/C=C\\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of 15alpha-stemmadenine with the carboxy group of acetic acid. It is a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, a methyl ester and an acetate ester. It is a conjugate base of an O-acetyl-15alpha-stemmadenine(1+).
The molecule <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC(C)C)C([O-])=O</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Leu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>CCCCCC/C=C\CCCCCCCCCCCC(O)=O</smiles> is an icosenoic acid having a cis- double bond at position 13. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of rat metabolite. It is also related to or classified as icosenoic acid.
The molecule <smiles>COC(=O)C1CCC(CN1)O</smiles> is a piperidinecarboxylate ester that is the methyl ester of 5-hydroxypiperidine-2-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol. It derives from a 5-hydroxypipecolic acid.
The molecule <smiles>C(C(C(=O)C(=O)O)C(=O)O)C(=O)O</smiles> is a tricarboxylic acid consisting of 2-oxoglutaric acid having a further carboxy group at the 3-position. It is a substrate of the citric acid cycle. It has a role as a fundamental metabolite. It derives from a 2-oxoglutaric acid. It is a conjugate acid of an oxalatosuccinate(3-).
The molecule <smiles>OC(=O)C[C@H](N)CCCCCC</smiles> is 3R-Aminononanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylglycerol(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate hydroxy group; major species at pH 7.3. It is a phosphatidylglycerol(1-) and a 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol.
The molecule <smiles>C1CC(C=CC1CC(=O)C(=O)O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a tetrahydro-4-hydroxyphenylpyruvate.
The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of (18S)-resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (18S)-resolvin E2.
The molecule <smiles>O=C1C=C(OC)C2=C3OC(=CC(=C3C(=CC2=C1)O)O)C</smiles> is TMC-256C1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>NC(=O)[C@@H]1CCCN1</smiles> is the carboxamide derivative of L-proline. It is also related to or classified as amino acid amide, pyrrolidinecarboxamide, L-proline derivative.
The molecule <smiles>C(\CCCCCCCCOC(=O)C)=C\CCCCCCCC</smiles> is an acetate ester derived from (9Z)-octadecen-1-ol (oleic alcohol). It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is (9Z)-octadecen-1-ol. It is also related to or classified as acetate ester .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CS(=N)(=O)CCC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine. It is a methionine derivative, a sulfoximide and a non-proteinogenic alpha-amino acid.
The molecule <smiles>OC(C(N)C(OC)=O)C</smiles> is Dl-threonine methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>O1[C@@H]([C@@]2([C@@]([C@@H](OC2)C3=CC(OC)=C(OC)C=C3)(C1)[H])[H])C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> is 2-[4-[(3r,3ar,6s,6ar)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2</smiles> is a member of the class of 1,4-benzoquinones that is p-benzoquinone substituted by a methoxy group at position 2 and a 1-phenylallyl group at position 5. Isolated from the heartwood of Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enol ether and a member of 1,4-benzoquinones.
The molecule <smiles>CC[C@H](CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an 18-HETE in which the 18-hydroxy group has R-configuration. It has a role as a human xenobiotic metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 18(R)-HETE(1-).
The molecule <smiles>CC(CC#N)O</smiles> is a hydroxynitrile that is butyronitirle in which a hydrogen at position 3 has been replaced by a hydroxy group.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin. It is a conjugate acid of a malvidin 3-O-beta-D-glucoside betaine.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC=C</smiles> is an alkenylglucosinolate that is the conjugate base of glucobrassicanapin. It is also related to or classified as alkenylglucosinolate.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate. Major microspecies at pH 7.3. It is a conjugate base of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate.
The molecule <smiles>C(CCCCCCCCCCCC(CC(CCCC)=O)=O)C</smiles> is A beta-diketone that is icosane in which the methylene hydrogens at positions 5 and 7 have been replaced by oxo groups. It has the role of mouse metabolite. It has the role of rat metabolite. It is also related to or classified as beta-diketone.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[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)NC(=O)C)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)O)O)NC(=O)CCCCCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octanoyl. A synthetic modification of the natural ganglioside GM2.
The molecule <smiles>CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC</smiles> is an organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole. It is a conjugate base of an esomeprazole.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17S-position. It is a metabolite of docosahexaenoic acid in human blood and mouse brain, and serves as a precursor to 17(S)-resolvins. It has a role as a mouse metabolite, an animal metabolite and a human xenobiotic metabolite. It is an enantiomer of a 17(R)-HDoHE.
The molecule <smiles>C1Oc2ccccc2O1</smiles> is A benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group. It is also related to or classified as benzodioxole .
The molecule <smiles>CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC</smiles> is an alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. It has a role as an antihypertensive agent, a first generation antipsychotic, an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant, a xenobiotic and a plant metabolite. It is an alkaloid ester, a methyl ester and a yohimban alkaloid. It derives from a reserpic acid.
The molecule <smiles>CCCCCCCCCCCCC(CC(CCCCC)=O)=O</smiles> is A beta-diketone that is icosane in which the methylene hydrogens at positions 6 and 8 have been replaced by oxo groups. It has the role of mouse metabolite. It has the role of rat metabolite. It is also related to or classified as beta-diketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite and a mouse metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a tautomer of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>OCN1C(=O)c2ccccc2C1=O</smiles> is A primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent. Its functional parent is phthalimide. It is also related to or classified as primary alcohol . It is also related to or classified as phthalimides .
The molecule <smiles>CC1(C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)C3C=C4N3C(=O)N4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)N</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone.
The molecule <smiles>O(C(=O)C(N)CCCC)C</smiles> is Dl-norleucine methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 42:0(1-).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methyl-4-imidazolyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-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>NC(=[NH2+])NCC([O-])=O</smiles> is zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CC(=O)C=NC1=C(NC(=O)NC1=O)NCC[C@@H]([C@@H](CO)O)O</smiles> is a nucleobase analogue that is uracil substituted with a (1,2-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC2=CC(=CC=C2)OC</smiles> is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a (2-(3-methoxyphenyl)-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucolimnanthin(1-). It is also related to or classified as monomethoxybenzene, aralkylglucosinolic acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide comprising a chain of alpha-N-acetylneuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactose residues linked sequentially (2->3), (1->3) and (1->3), to the D-galactosyl residue distal to the reducing end is also attached an N-acetyl-beta-D-glucosaminyl residue of which is also attached via a beta(1->6) linkage an N-acetyl-D-galactosyl residue. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end galactose residue. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>[O-]C([C@H](CSCC=O)[NH3+])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion . It is also related to or classified as S-substituted L-cysteine .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H](CO)O[C@H]2OCCC3=CC=C(C=C3)O)O)O)O)O)O</smiles> is A glycosylglucose derivative that is alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 2-(4-hydroxyphenyl)ethyl group. It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is 2-(4-hydroxyphenyl)ethanol. It is also related to or classified as glycoside . It is also related to or classified as phenols . It is also related to or classified as glycosylglucose derivative.
The molecule <smiles>C1=C[N+](=C(N=C1N)NCCCC[C@@H](C(=O)[O-])N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a zwitterion obtained by transfer of a proton from the carboxy group to the cytidine ring of lysidine. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met.
The molecule <smiles>CC1=CCC2(C1C2)C(C)C</smiles> is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 2 and 5 by methyl and isopropyl groups, respectively.
The molecule <smiles>CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl</smiles> is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of meclofenamic acid. The major species at pH 7.3. It is a conjugate base of a meclofenamic acid.
The molecule <smiles>N[C@H](C(=O)N[C@@H](C(=O)O)CCC(O)=O)CCCN</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4beta. Its functional parent is L-ornithine. Its functional parent is D-glutamic acid. It is also related to or classified as dipeptide .
The molecule <smiles>[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an inorganic ammonium salt of polyphosphate. It is used as a flame retardant and as a fertilizer. The chain length (n) of this polymer is variable and can be linear or branched. It has a role as a flame retardant, a fertilizer and a food emulsifier. It contains a polyphosphate.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCSC</smiles> is A thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group. Its functional parent is butylglucosinolate.  It is also related to or classified as (Z)-glucosinolate(1-) . It is also related to or classified as omega-[(methylsulfanyl)alkyl]glucosinolate.
The molecule <smiles>O(C[C@@H](COCCCCC)O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO</smiles> is A galactoglycerolipid that consists of 3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol in which the glycerol portion is alkylated at position 1 by a pentyl group. It is also related to or classified as galactoglycerolipid.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC2=CC(=CC=C2)OC</smiles> is an aralkylglucosinolate that is glucotropeolin in which the phenyl group is substituted at position 3 by a methoxy group. Its functional parent is glucotropeolin. It is also related to or classified as aralkylglucosinolate.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[[(3S,9R,10R)-16-(benzenesulfonamido)-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-9-yl]methyl]-4-(dimethylamino)-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)C)C4=C(O)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C6=C(O)C(=C(O)C=C6)CC=C(C)C</smiles> is 6-(4-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-3-methylcyclohex-3-en-1-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>N1=C(NC(C2=C1NC=C(N2C)CNC3=CC=C(C=C3)C(N[C@@H](CCC(=O)O)C(O)=O)=O)=O)N</smiles> is A member of the class of dihydrofolic acids that is dihydrofolic acid carrying a methyl substituent at position 5. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. It is also related to or classified as dihydrofolic acids.