mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3C(O2)O)C=O)OC)O)O)C(=O)O1</smiles> is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 6, 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, an organic heterotricyclic compound, a polyketide and a polyphenol.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the dprotonation of the carboxy group of 4-(2,4-dichlorophenoxy)butanoic acid (2,4-DB). The major species at pH 7.3. It has a role as an agrochemical, a herbicide and a synthetic auxin. It is a conjugate base of a 2,4-DB.
The molecule <smiles>CC(C)C(=O)\C=C/C(/C([O-])=O)=C(/O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy groups of 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoic acid; major species at pH 7.3. Its functional parent is octa-2,4-dienoate. It is also related to or classified as dicarboxylic acid dianion .
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=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CN=CC=N1</smiles> is a diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has a role as a Daphnia magna metabolite. It is a member of pyrazines and a diazine.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position of the glucosamine. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C[C@H](CCCC(C)C=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 a cholestanoid that is 5beta-cholestan-26-al substituted by hydroxy groups at positions 3, 7 and 12 respectively. It has a role as a human metabolite. It is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-oxo steroid, a cholestanoid and a steroid aldehyde. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4N)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-aminobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is anthranilate. Its functional parent is adenosine 5'-monophosphate(2-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, organophosphate oxoanion.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an alpha-D-galactoside having a 1D-myo-inositol substituent at the anomeric position. It has the role of mouse metabolite. It has the role of plant metabolite. Its functional parent is myo-inositol. It is also related to or classified as alpha-D-galactoside . It is also related to or classified as monosaccharide derivative.
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](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)NC(=O)C)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>Nc1nc2[nH]cc(C([O-])=O)c2c(=O)[nH]1</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of 7-carboxy-7-deazaguanine. The major form of 7-carboxy-7-deazaguanine at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCC=C(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 a 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexenoic acid. It has a role as a human metabolite. It is a 2-enoyl-CoA, a methyl-branched fatty acyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a 2-methylhexenoyl-CoA(4-).
The molecule <smiles>CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C</smiles> is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid isolated from Penicillium and Aspergillus species. It has a role as a mycotoxin, a potassium channel blocker, a GABA modulator, an Aspergillus metabolite and a Penicillium metabolite. It is an indole alkaloid, a diol, an aromatic ether, an organic peroxide and an organic heterohexacyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[39K]</smiles> is the stable isotope of potassium with relative atomic mass 38.963707, 93.3 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as potassium atom .
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCC/C=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 octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z)-octadecatrienoic acid. It is a trans-2-enoyl-CoA and an octadecatrienoyl-CoA. It is a conjugate acid of a (2E,9Z,12Z)-octadecatrienoyl-CoA(4-).
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having eight prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>ClCC(=O)N1N=C(CC1C=2OC=CC2)C=3OC(=CC3)C</smiles> is 2-Chloro-1-[5-(furan-2-yl)-3-(5-methylfuran-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one. It has the role of anticoronaviral agent. It is also related to or classified as pyrazolidines.
The molecule <smiles>[O-][N+]=1N(C(=C2C1C=CC=C2)C(=O)C3=CC=C(C=C3)C)CCC(=O)N</smiles> is 2-(3-Amino-3-oxopropyl)-3-(4-methylbenzoyl)-2H-indazole 1-oxide. It has the role of anticoronaviral agent. It is also related to or classified as benzoylpyrazole .
The molecule <smiles>[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O</smiles> is the anionic form of fura-2 dye. It has the role of fluorochrome. It is also related to or classified as pentacarboxylic acid anion, 1,3-oxazoles.
The molecule <smiles>C1=CC=C(C=C1)[C@H](C(=O)O)NC(=O)N</smiles> is a member of the class of ureas that is N-carbamoylglycine in which the pro-R hydrogen has been replaced by a phenyl group. It is a member of ureas and a monocarboxylic acid. It derives from a D-alpha-phenylglycine and a N-carbamoylglycine. It is a conjugate acid of a N-carbamoyl-D-phenylglycine(1-).
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having beta-D-glucuronosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(CCCC(=O)[O-])O)O</smiles> is pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-hydroxypimeloyl-CoA.
The molecule <smiles>O1C(C(=O)N(C(C=2C=NC=CC2)C(=O)NC3CCCC3)C4=CC=C(C=C4)C(C)C)=CC=C1</smiles> is N-[2-(Cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-ylphenyl)furan-2-carboxamide. It has the role of anticoronaviral agent. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N=O</smiles> is a sulfonamide compound having a 4-nitrosophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a member of isoxazoles, a sulfonamide and a nitroso compound. It derives from a sulfamethoxazole and a sulfanilamide.
The molecule <smiles>Nc1nc2NCC(Nc2c(=O)[nH]1)C([O-])=O</smiles> is the monocarboxylic acid anion obtained via deprotonation of the carboxy group of 5,6,7,8-tetrahydropterin-6-carboxylic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by 4-chlorobenzenesulfonyl group and a hydrogen attached to the other nitrogen is substituted by propyl group. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of monochlorobenzenes.
The molecule <smiles>CC1=C(C(=C2C(=C1OC)C[C@H]3C[C@H](OC3(O2)C4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7)C(=O)CC(C)C)O</smiles> is an organic heterotricyclic compound found in Hypericum chinense. It has a role as a plant metabolite. It is a member of benzodioxoles, an organic heterotricyclic compound, a member of phenols, a monomethoxybenzene and an aromatic ketone.
The molecule <smiles>O=C(N(C(C=1N(C=CC1)C)C(=O)NC(CC)(C)C)C2=CC=C(NC(=O)C)C=C2)CN3N=NC=4C3=CC=CC4</smiles> is CID 3198732. It has the role of anticoronaviral agent. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CCC(C)CCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C)/C)O)O)O</smiles> is a xanthophyll that is beta-D-glucopyranose in which the hydroxy groups at positions 1 and 6 have been acylated by an all-trans-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoyl group and a 12-methyltetradecanoyl group, respectively. Staphyloxanthin is responsible for the characteristic yellow-golden colour which gives the bacterium Staphylococcus aureus its name. It has a role as an antioxidant, a biological pigment, a virulence factor and a metabolite. It is a xanthophyll, a D-aldohexose derivative, a triol, a fatty acid ester and an apo carotenoid triterpenoid. It derives from a beta-D-glucose and a 12-methyltetradecanoic acid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a methoxyisoflavone. It derives from a glycitin.
The molecule <smiles>CCCCCC(=O)CC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O</smiles> is a C20 hydroxy fatty acid obtained by formal hydrogenation across the 13,-14-double bond of 15-oxolipoxin A4. It has a role as a human metabolite. It is an oxo fatty acid, a long-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 13,14-dihydro-15-oxolipoxin A4(1-).
The molecule <smiles>CC[C@]1(CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)O</smiles> is any C21-steroid carrying a hydroxy substituent at the 17alpha-position. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure. It is a C21-steroid and a 17alpha-hydroxy steroid.
The molecule <smiles>OC(=O)CN1CCCN(CCN(CCCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O</smiles> is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 8 and 11 of a fouteen-membered ring are each substituted with a carboxymethyl group. It has the role of copper chelator. It has the role of chelator. It is also related to or classified as azamacrocycle.
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)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O</smiles> is a linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]2C[C@@H]2CCCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3.
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)NC(C)C</smiles> is 1-[[(3R,9S,10R)-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a flavanone glycoside that is butin substituted by two beta-D-glucopyranosyl residues at positions 7 and 3' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a flavanone glycoside, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a butin.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position. It has the role of epitope. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>CN(C)C(=NCCC[C@@H](C(=O)O)N)N</smiles> is a L-arginine derivative having two methyl groups both attached to the primary amino moiety of the guanidino group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a non-proteinogenic L-alpha-amino acid, a member of guanidines, a L-arginine derivative and a dimethylarginine. It is a conjugate base of a N(omega),N(omega)-dimethyl-L-argininium(1+).
The molecule <smiles>C[C@@H](CCC=C(C)C)CC(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of (S)-citronellic acid, arising from the deprotonation of the carboxy group. It is a monounsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (S)-citronellic acid.
The molecule <smiles>Nc1ccccc1C(=O)\C=C\C=C(\O)C(O)=O</smiles> is A 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid in which the two double bonds adopt E,E-configuration. It is a conjugate acid of (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate. It is also related to or classified as 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid .
The molecule <smiles>CC(C)CC(=O)[O-]</smiles> is a branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. It has a role as a mammalian metabolite and a plant metabolite. It is a short-chain fatty acid anion, a branched-chain saturated fatty acid anion and a 3-methyl fatty acid anion. It is a conjugate base of an isovaleric acid.
The molecule <smiles>C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)CCC(=O)[O-])O</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid.
The molecule <smiles>S(S(O)(=O)=O)CCNC(=O)CCNC(=O)C(O)C(CO)(C)C</smiles> is pantetheine sulfonate. It is also related to or classified as S-alkyl thiosulfate . It is also related to or classified as dipeptide .
The molecule <smiles>C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)COO</smiles> is a guaiane sesquiterpenoid that is guaia-1(10),11-diene substituted by a alpha-hydroperoxy group at position 15. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-glucuronosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide.
The molecule <smiles>COc1cc(OC)c2c(c1)oc(-c1ccccc1)c(OC)c2=O</smiles> is A trimethoxyflavone that is the 3,5,7-trimethyl ether derivative of galangin. It has the role of plant metabolite. Its functional parent is galangin. It is also related to or classified as trimethoxyflavone.
The molecule <smiles>CC[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (R)-ethylmalonic acid. It derives from an ethylmalonic acid. It is a conjugate acid of a (R)-ethylmalonyl-CoA(5-).
The molecule <smiles>CC(C)S(=O)(=O)O</smiles> is an alkanesulfonic acid in which the sulfonic acid group is attached to a propan-2-yl group. It is a conjugate acid of a propane-2-sulfonate.
The molecule <smiles>C1=CC2=C(C=CN2)C=C1O</smiles> is a member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. It has a role as a human metabolite.
The molecule <smiles>CCC(C(O)=O)C1(O)CCCCC1</smiles> is A hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring. It has the role of bile therapy drug. It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>C=1[C@H]([C@H](OC([C@@H]([C@H]([C@H](C[C@H](C(C1)=O)C)C)OC2O[C@@H](C[C@@H]([C@H]2O)[N+](C)(C)[O-])C)C)=O)C(C)=O)C</smiles> is A macrolide that is the N-oxide of 12-ketomethymycin. It is a natural product synthesized by Streptomyces sp. AM4900 without biological activity. It has the role of bacterial metabolite. Its functional parent is 12-ketomethymycin. It is also related to or classified as macrolide . It is also related to or classified as zwitterion . It is also related to or classified as N-oxide . It is also related to or classified as enone . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyadenosine 5'-diphosphate (dADP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dADP.
The molecule <smiles>CC(C)(C)OC(=O)NC(CC1=CC2C(CC(NC2C=C1)C3=C(C=CC=C3Cl)Cl)SC4=CC=CC=C4)C(=O)OC</smiles> is a non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group at the N and a 2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a methyl ester, a carbamate ester, an organic sulfide and a non-proteinogenic amino acid derivative. It contains a phenylsulfanyl group. It derives from a tert-butanol.
The molecule <smiles>O=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1</smiles> is A pyridine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has the role of drug metabolite. It has the role of allergen. Its functional parent is sulfanilamide.  It is also related to or classified as sulfonamide . It is also related to or classified as pyridines, nitroso compound.
The molecule <smiles>C(C(C=O)O)OP(=O)(O)O</smiles> is an aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms. It has a role as a human metabolite, a plant metabolite and an Escherichia coli metabolite. It is an aldotriose phosphate and an aldehyde. It derives from a glyceraldehyde. It is a conjugate acid of a glyceraldehyde 3-phosphate(2-).
The molecule <smiles>CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)CC=C(C)C)O</smiles> is a pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one bearing hydroxy substituents at positions 1 and 11 as well as a prop-1-en-2-yl group at position 2, a methyl substituent at position 5 and a 3,3-dimethylallyl group at position 8. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of phenols, a cyclic ketone and a pyranoxanthene.