mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O)O)O</smiles> is a trisaccharide derivative that consists of 6-sulfated D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide that is D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivative. Its functional parent is D-glucopyranose. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylglucose derivative.
The molecule <smiles>Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O</smiles> is trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as imidazolyl carboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@@H](C2)O)C)C)C(=CCO)C</smiles> is Carneic acid H. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N</smiles> is (2S)-2-acetamido-3-(1H-indol-3-yl)propanamide. 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 acetamides, L-tryptophan derivative.
The molecule <smiles>COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O</smiles> is the D-enantiomer of pinitol. It has a role as a member of compatible osmolytes. It derives from a 1D-chiro-inositol. It is an enantiomer of a L-pinitol.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-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-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)([C@@]56O[C@@H]5[C@@H](O)[C@H](O[C@H]6CC4)C(=C)C)CC3)C)C)C=CC(=C2)C(C=C)(C)C</smiles> is Sulpinine C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 40:7 in which the acyl groups at positions 1 and 2 are specified as (9Z)-octadecenoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an oleic acid.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=O)C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)[O-])O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and 7-hydroxy groups of cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside). It is a conjugate base of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside).
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CNC</smiles> is an aminoalkylindole that is indole carrying a methylaminomethyl substituent at postion 3. It has the role of plant metabolite. It is also related to or classified as aminoalkylindole, indole alkaloid, secondary amino compound.
The molecule <smiles>Cl[Sn-](Cl)Cl</smiles> is trichlorostannate(1-). It is also related to or classified as tin coordination entity, perchlorometallate anion.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Cl.CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> is the monohydrochloride salt of levobupivacaine. It has the role of local anaesthetic. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of adrenergic antagonist. It has the role of amphiphile. It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is also related to or classified as 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride .
The molecule <smiles>CCOCC</smiles> is an ether in which the oxygen atom is linked to two ethyl groups. It has the role of inhalation anaesthetic. It has the role of non-polar solvent. It has the role of refrigerant.  It is also related to or classified as ether . It is also related to or classified as volatile organic compound.
The molecule <smiles>O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O</smiles> is d-Xylopyranose in which the anomeric configuration is beta. It is also related to or classified as D-xylopyranose .
The molecule <smiles>C1=CC(=C(C=C1CCN)OS(=O)(=O)O)O</smiles> is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a member of phenols, a primary amino compound and an aryl sulfate. It derives from a dopamine. It is a tautomer of a dopamine 3-O-sulfate zwitterion.
The molecule <smiles>NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=N)[C@@H]1O</smiles> is an amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups. It has the role of metabolite. Its functional parent is scyllo-inositol. It is also related to or classified as guanidines, amino cyclitol.
The molecule <smiles>CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)CSCC(=O)OCC3=CC=C(O3)C(=O)OC)C</smiles> is 2-[[[2-[(5-methoxycarbonyl-2-furanyl)methoxy]-2-oxoethyl]thio]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
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)CNC</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C2=C(O)C=C(C3=CC(O)=C4C(=O)C=5C6OC(=O)C[C@@H]6O[C@H](C5C(C4=C3)=O)C)C=C2C(=O)C7=C1[C@H](O)[C@H](CC(=O)OC)O[C@H]7C</smiles> is GTRI-BB. It is also related to or classified as lactone . It is also related to or classified as lignan .
The molecule <smiles>CC1=NC=C(C(=C1[O-])CO)C(=O)O</smiles> is a pyridoxate that is the conjugate base of 5-pyridoxic acid, obtained by deprotonation of the carboxy group. It derives from a nicotinate. It is a conjugate base of a 5-pyridoxic acid.
The molecule <smiles>CC(O)C1CCC=C(C1)C1CC=C(C)C1(C)C</smiles> is 1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol. It has the role of fragrance. It is also related to or classified as secondary alcohol . It is also related to or classified as cyclohexenylalkanol .
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)NC(C)=O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)NC(C)=O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)NC(C)=O)OC[C@H]5O[C@H]([C@@H]([C@H]([C@@H]5O)O)NC(C)=O)OC[C@H]6O[C@H]([C@@H]([C@H]([C@@H]6O)O)NC(C)=O)OC[C@H]7O[C@H]([C@@H]([C@H]([C@@H]7O)O)NC(C)=O)OC[C@H]8O[C@H]([C@@H]([C@H]([C@@H]8O)O)NC(C)=O)OC[C@H]9O[C@H]([C@@H]([C@H]([C@@H]9O)O)NC(C)=O)O</smiles> is an amino nonasaccharide consisting of nine (1->6)-linked N-acetyl-beta-D-glucosamine residues; a synthetic oligosaccharide version of  poly(N-acetyl-beta-D-glucosamine) (PNAG). It is also related to or classified as amino nonasaccharide.
The molecule <smiles>CC</smiles> is an alkane comprising of two carbon atoms. It has the role of plant metabolite. It has the role of refrigerant.  It is also related to or classified as alkane . It is also related to or classified as gas molecular entity.
The molecule <smiles>[NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O</smiles> is conjugate base of L-arogenic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)[O-])(C)CC(=O)N)CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)N.[Ni]</smiles> is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin a,c-diamide; major species at pH 7.3. It is a cyclic tetrapyrrole anion and a hexacarboxylic acid anion. It is a conjugate base of a nickel-sirohydrochlorin a,c-diamide.
The molecule <smiles>O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is also related to or classified as cyclohexadienediol . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C</smiles> is A secondary carboxamide resulting from the foraml condensation of the carboxy group of (2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the alpha-amino group of N,3-dimethyl-L-valinamide. It has the role of antineoplastic agent. It has the role of matrix metalloproteinase inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as hydroxamic acid.
The molecule <smiles>O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A D-ribopyranose with a beta-configuration at the anomeric position. It is also related to or classified as D-ribopyranose .
The molecule <smiles>CS(=N)(=O)CCC(N)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine.  It is also related to or classified as sulfoximide . It is also related to or classified as methionine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>OC(=O)C(Cl)Cl</smiles> is an organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position. It occurs in nature in seaweed, Asparagopsis taxiformis. It has the role of astringent. It has the role of marine metabolite. Its functional parent is acetic acid. It is a conjugate acid of dichloroacetate.  It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C(OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)CCCCCCC/C=C\CCCCCCCC</smiles> is A 1-alkyl-3-acyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group and octadec-9-enoyl as the acyl group. It is also related to or classified as 1-[(9Z)-octadecenyl]monooleoylglycerol . It is also related to or classified as 1-(9Z-octadecyl)-3-oleoylglycerol . It is also related to or classified as 1-alkyl-3-acyl-sn-glycerol .
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide comprised of an N-acetylated glucosamine residue, sulfated on O-6, between two galactosyl residues. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite. It is an amino trisaccharide and an oligosaccharide sulfate.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is (3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCCCCC)CCCCCCC(=O)O</smiles> is A C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and  plastics. It has the role of plant metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It has the role of algal metabolite. It is a conjugate acid of octadecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid, saturated fatty acid.
The molecule <smiles>O=C1OC=2C3=C(O)C=C(O)C=C3C(C)=CC2C(=C1O)OC</smiles> is 3,8,10-trihydroxy-4-methoxy-6-methylbenzocoumarin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)OCCCCN</smiles> is A glycoside that is alpha-L-fucose in which the hydrogen of the anomeric hydroxy group is replaced by a 4-aminobutyl group. A synthetic version of the alpha-fucosyl glycoside (AFG) epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has the role of allergen. Its functional parent is alpha-L-fucose. It is also related to or classified as glycoside .
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)O)O)O)O)O)O)O)O)O</smiles> is A branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit. It is also related to or classified as beta-D-glucan .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z-octadecenoic acid (oleic acid) with the amino group of (2S)-hydroxyglycine. It derives from an oleic acid. It is a conjugate acid of a N-(9Z-octadecenoyl)-(2S)-hydroxyglycinate.
The molecule <smiles>C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC4=CN=CC=C4.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of gevotroline and hydrogen chloride. It has a role as an antipsychotic agent and a dopamine receptor D2 antagonist. It contains a gevotroline(1+).
The molecule <smiles>COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O</smiles> is the conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine; major species at pH 7.3. It is a conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@@H]3[C@@]4([C@H](C(C(=O)CC4)(C)C)CC[C@H]3C2)C</smiles> is Penicillipyrone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1</smiles> is A phenothiazine substituted on the nitrogen by a 3-(morpholin-4-yl)propanoyl group, and at position 2 by an (ethoxycarbonyl)amino group. It has the role of anti-arrhythmia drug. It is also related to or classified as carbamate ester, phenothiazines, morpholines.
The molecule <smiles>N([C@H](C(=O)N[C@H](C(=O)O)CO)CCC(=O)N)C([C@H](CC(=O)O)NC([C@H](CCCNC(=N)N)N)=O)=O</smiles> is Arg-Asp-Gln-Ser. Its functional parent is L-arginine. Its functional parent is L-aspartic acid. Its functional parent is L-serine. Its functional parent is L-glutamine. It is also related to or classified as tetrapeptide .
The molecule <smiles>C[C@H](/C=C/C=C(/C)\\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O</smiles> is an L-proline derivative produced by the diatomic algal genus of Pseudo-nitzschia and other related species that is L-proline substituted by a carboxymethyl group at position 3 and a 6-carboxyhepta-2,4-dien-2-yl group at position 4. It is an analogue of kainic acid and is the neurotoxin associated with amnesic shellfish poisoning (ASP). It has a role as a neurotoxin, a marine metabolite, a hapten and a neuromuscular agent. It is a pyrrolidinecarboxylic acid, a tricarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O=C1C2=C(O)C3=C([C@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H]([C@H](O[C@H]6O[C@H]([C@H](O)CC6)C)CC5)C)[C@@H](C4)N(C)C)C)[C@@](O[C@@H]7O[C@@H]([C@H](O)[C@@H](C7)N(C)C)C)(CC)CC3)C(=C2C(=O)C=8C1=C(O)C=CC8)O</smiles> is Cytorhodin X. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC1(C)CC(=O)CC(C)(C)N1[O]</smiles> is A member of the class of aminoxyls that is TEMPO carrying an oxo group at position 4. It has the role of radical scavenger. Its functional parent is TEMPO. It is also related to or classified as aminoxyls, piperidones.
The molecule <smiles>CC1(C)CC(O)CC(C)(C)N1[O]</smiles> is A member of the class of aminoxyls that is TEMPO carrying a hydroxy substituent at position 4. It is a radical scavenger which exhibits anti-inflammatory and analgesic properties. It has the role of catalyst. It has the role of antineoplastic agent. It has the role of radical scavenger. It has the role of hepatoprotective agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of nephroprotective agent. Its functional parent is TEMPO. It is also related to or classified as aminoxyls, hydroxypiperidine.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)OCCN)O)O)O)O)O)O)O)O</smiles> is A glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. Its functional parent is beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc. It is also related to or classified as glycoside . It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-D-glucopyranoside. It is a member of acetamides, an amino disaccharide and a beta-D-glucoside. It derives from a N-acetyl-D-glucosamine.
The molecule <smiles>NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O</smiles> is 7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is used to treat hypertension and edema. It has the role of diuretic. It has the role of antihypertensive agent. It is also related to or classified as sulfonamide . It is also related to or classified as benzothiadiazine.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-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>C(C(C(=O)O)N)[Se]</smiles> is an alpha-amino acid that consists of alanine where one of the methyl hydrogens is substituted with a seleno group. It has a role as a human metabolite. It contains a selanylmethyl group. It is a conjugate base of a selenocysteinium. It is a conjugate acid of a selenocysteinate(1-).
The molecule <smiles>O([C@@H]1[C@@]([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=C[C@H]3O)C(C(O[C@@H]5OC[C@@H](OC(=O)C)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)COC(=O)C</smiles> is Hebevinoside II.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.