mingxuzhang/ChEBI-Augmented huggingface dataset:
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)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-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>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC(O)=O</smiles> is an acyl-CoA that results from formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-hydroxyadipic acid. It is a conjugate acid of 3-hydroxyadipyl-CoA(5-). It is also related to or classified as 3-hydroxyacyl-CoA .
The molecule <smiles>[I-].Cn1cc[n+](C)c1</smiles> is an organic iodide salt in which the cationic component is 1,3-dimethylimidazolium. It is also related to or classified as organic iodide salt.
The molecule <smiles>Cc1ccc2c(C(=O)c3c(C)c(C(O)=O)c(O)cc3[C@]2(C)OO[C@]2(C)c3ccc(C)c(O)c3C(=O)c3c(C)c(C(O)=O)c(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc23)c1O</smiles> is an organic peroxide, which is the 3-alpha-D-galactopyranosyl substituted derivative of the dimer obtained by oxidation at the 10-hydroxy position of (10S)-3,8,10-trihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid. It is isolated from the fermentation broth of Streptomyces. It has the role of metabolite. It has the role of antimicrobial agent.  It is also related to or classified as phenols .  It is also related to or classified as alpha-D-galactoside . It is also related to or classified as organic peroxide, dicarboxylic acid, anthracenes, monosaccharide derivative.
The molecule <smiles>COC1=C(C(=C(C=C1)CCCC2=CC(=C(C=C2)O)OC)OC)O</smiles> is a dimethoxybenzene that is 2,6-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 3. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as an antineoplastic agent and a plant metabolite. It is a dimethoxybenzene and a polyphenol.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=O)O2)[O-]</smiles> is an organic anion that is the conjugate base of 4-hydroxycoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxycoumarin.
The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5</smiles> is (6S,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[C@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is (R)-vicianin. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is A phosphosphigolipid that is 15-methylhexadecasphing-4-enine bearing a single phospho substituent at position 1. Its functional parent is 15-methylhexadecasphing-4-enine. It is a conjugate acid of 15-methylhexadecasphing-4-enine 1-phosphate(1-). It is also related to or classified as sphingoid 1-phosphate .
The molecule <smiles>COc1ccc(cc1O)-c1coc2cc([O-])cc(O)c2c1=O</smiles> is A phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pratensein. It is also related to or classified as phenolate anion.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C</smiles> is A pentacyclic triterpenoid that is oleanolic acid substituted by a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position O-3.  A natural product found in Luffa acutangula and Viola hondoensis. It has the role of metabolite. Its functional parent is oleanolic acid. It is also related to or classified as glycoside . It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid, disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as palmityl (hexadecyl). It is a conjugate acid of a 1-palmitylglycerone 3-phosphate(2-).
The molecule <smiles>C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O.Cl.Cl</smiles> is the dihydrochloride salt of sapropterin. It is used for the diagnosis and treatment of variant forms of phenylketonuria (hyperphenylalaninaemia) associated with tetrahydrobiopterin deficiency. Natural cofactor for phenylalanine hydroxylase, tyrosine hydroxylase, tryptophan hydroxylase, and nitric oxide synthetase. It has a role as a diagnostic agent and a coenzyme. It contains a sapropterin.
The molecule <smiles>C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is the S-[(R)-lactoyl] derivative of glutathione. It is an intermediate in the pyruvate metabolism. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is (R)-lactic acid. It is a conjugate acid of (R)-S-lactoylglutathionate(1-). It is also related to or classified as glutathione derivative.
The molecule <smiles>C[C@H]1[C@@]23C(=O)O[C@]4([C@@H]([C@]5(O2)C(=C)[C@]6(CC[C@]5([C@@]3(C4=C)C(=O)O1)C)C=CC(=O)OC6(C)C)O)C</smiles> is a meroterpenoid produced by Aspergillus nidulans. It has an oxygen-bridged pentacyclic structure which incorporates three lactone functionalities and a spiro union.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino decasaccharide comprised of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl side-chain. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>Cn1cc[n+](C)c1</smiles> is A 1-alkyl-3-methylimidazolium in which the alkyl substituent at C-1 is methyl. It is also related to or classified as 1-alkyl-3-methylimidazolium .
The molecule <smiles>Oc1ccccc1Cc1c(O)c(C(=O)CCc2ccccc2)c2oc3ccccc3c(=O)c2c1O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. It is isolated from the roots of Uvaria acuminata and exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as phenols . It is also related to or classified as xanthones, dihydrochalcones.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a C24 straight-chain saturated fatty acid. It has a role as a volatile oil component, a plant metabolite, a human metabolite and a Daphnia tenebrosa metabolite. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetracosanoate.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as linolenoyl (9Z,12Z,15Z-octadecatrienoyl). It derives from an alpha-linolenic acid. It is a conjugate acid of a 1-linolenoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the six-membered ring form of D-fucose. It is also related to or classified as D-fucose . It is also related to or classified as fucopyranose .
The molecule <smiles>C1C2(CN1CC3=NC=CS3)[C@H]([C@H](N2C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3S)-2-(hydroxymethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCN(CC)C(C)C(=O)c1ccccc1</smiles> is an  aromatic ketone that is propiophenone in which one of the hydrogens alpha- to the carbonyl is substituted by a diethylamino group. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as the hydrochloride as an anoretic in the short term management of obesity. It has the role of appetite depressant. Its functional parent is propiophenone. It is also related to or classified as tertiary amine . It is also related to or classified as aromatic ketone.
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)C3=CC=NC=C3</smiles> is N-[[(3R,9R,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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3</smiles> is a furanocoumarin that is 8,9-dihydro-2H-furo[2,3-h][1]benzopyran-2-one carrying a prop-1-en-2-yl substituent at position 8. It has a role as a plant metabolite. It is a furanocoumarin and an olefinic compound.
The molecule <smiles>[H]C(=O)CCCCCCCCCCCC(C)C</smiles> is A fatty aldehyde consisting of tetradecanal substituted at position 13 by a methyl group. It is also related to or classified as long-chain fatty aldehyde .
The molecule <smiles>CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(CC[C@@]3(O2)C=CC(=O)C[C@@H]3O)O1</smiles> is an oxaspiro compound that is 1,7-dioxadispiro[5.1.5.2]pentadec-9-en-11-one substituted by hydroxy groups at positions 4 and 13 and a tridecyl group at position 2 (the (2R,4R,6S,8R,13S stereoisomer). It is isolated from the leaves of Amomum aculeatum and exhibits toxicity against some cancer cell lines like human lung carcinoma, hormone-dependent lung carcinoma and human breast carcinoma. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, spiroketal, oxaspiro compound.
The molecule <smiles>C1=C(NC(=O)N=C1)N</smiles> is an aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a pyrimidine nucleobase, a pyrimidone and an aminopyrimidine.
The molecule <smiles>CCC/C=C/C=C/C=C\\C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@H]4[C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)CO</smiles> is a phorbol ester that consists of 4-deoxyphorbol bearing O-acetyl and O-[13-(2Z,4E,6E)-deca-2,4,6-trienoyl] substituents at position 12 and 13 respectively.
The molecule <smiles>C=1(C=C(C(=C(C1C)C)C(=O)O)O)O</smiles> is A dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 5 is substituted by a methyl group. It has the role of fungal metabolite. Its functional parent is o-orsellinic acid. It is a conjugate acid of 5-methylorsellinate. It is also related to or classified as dihydroxybenzoic acid, resorcinols.
The molecule <smiles>[C@]123[C@@]4([C@](C([C@@H](O)CC4)(C)C)(CC[C@]1([C@]5([C@]([C@@]([C@@H](CCC(C(C)C)=C)C)(CC5)[H])(C)CC2)C)[H])[H])C3</smiles> is A pentacyclic triterpenoid that is (9beta)-24-methylene-9,19-cyclolanostane which carries a hydroxy group at position 3beta. It is isolated from several plant species including Euphorbia, Epidendrum, Psychotria and Sideritis. It has the role of plant metabolite.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide that is the N-(L-phenylalanyl) derivative of L-serine. It has the role of metabolite. Its functional parent is L-serine. Its functional parent is L-phenylalanine. It is also related to or classified as dipeptide .
The molecule <smiles>FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F</smiles> is an imide anion in which the substituents on the negatively charged nitrogen are triflyl groups. It is also related to or classified as imide anion.
The molecule <smiles>[H][C@@]12CC[C@@]3(OC(C)=O)[C@@]4([H])C[C@]5([H])[C@@]6(C)CC[C@H](OC)C5(C4N(CC)C6)[C@]([H])(C1)[C@]3([H])C(=O)O2</smiles> is A diterpene alkaloid isolated from the roots of Delphinium denudatum that exhibits antifungal activity. It has the role of antifungal agent. It is also related to or classified as delta-lactone .  It is also related to or classified as ether . It is also related to or classified as tertiary amine .  It is also related to or classified as acetate ester . It is also related to or classified as diterpene alkaloid, bridged compound.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])O)N=C(NC2=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the six diphosphate OH groups of guanosine 3',5'-bis(diphosphate); major species at pH 7.3. It is a conjugate base of a guanosine 3',5'-bis(diphosphate) and a guanosine 3',5'-bis(diphosphate)(5-).
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C</smiles> is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3S)-3-amino-3-(4-chlorophenyl)propanoate.
The molecule <smiles>[H]C(=O)C(C)O</smiles> is A member of the class of  propanals obtained by the reduction of the carboxylic group of lactic acid (2-hydroxypropanoic acid). It has the role of mouse metabolite.  It is also related to or classified as hydroxyaldehyde . It is also related to or classified as propanals.
The molecule <smiles>CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphinganine 1-phosphate, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is also related to or classified as sphingoid 1-phosphate(1-) .
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside, arising from deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is cyanidin cation. It is a conjugate acid of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside(2-). It is also related to or classified as oxonium betaine.
The molecule <smiles>C1=CC=C(C=C1)S(=O)[O-]</smiles> is an organosulfinate that is the conjugate base of benzenesulfinic acid obtained by deprotonation of the sulfinic acid group. It is a conjugate base of a benzenesulfinic acid.
The molecule <smiles>C1CC(N=C(C1)C(=O)O)C(=O)O</smiles> is an amino dicarboxylic acid consisting of 2,3,4,5-tetrahydrodipyridine having two carboxy groups at the 2- and 6-positions. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a tetrahydropyridine. It derives from a dipicolinic acid. It is a conjugate acid of a 2,3,4,5-tetrahydrodipicolinate(2-).
The molecule <smiles>[H][C@]12OC(=O)C=C1[C@@H](O)C[C@@]1([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])C[C@@H](OC(C)=O)[C@]21C</smiles> is A scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as organic heteropentacyclic compound, scalarane sesterterpenoid.
The molecule <smiles>CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)OCCCCO[N+](=O)[O-]</smiles> is a carboxylic ester that is the 4-(nitrooxy)butyl ester of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inducer and a prodrug. It is an organofluorine compound, a sulfoxide, a carboxylic ester and a nitrate ester. It derives from a sulindac. It derives from a hydride of an indene.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=C(O)C=C(OC)C=C4)=C2)CO</smiles> is Tridaxidone. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC(=C3)C[C@H](O)C(OC)(C)C)NC2C(C=C)(C)C)C</smiles> is Rubrumline F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide that is the N-(L-seryl) derivative of L-phenylalanine. It has the role of metabolite. Its functional parent is L-serine. Its functional parent is L-phenylalanine. It is also related to or classified as dipeptide .
The molecule <smiles>CC/C=C\CCOC(C)=O</smiles> is an acetate ester that results from the formal condensation of acetic acid with (Z)-hex-3-en-1-ol. It has the role of metabolite. Its functional parent is acetic acid. Its functional parent is (Z)-hex-3-en-1-ol. It is also related to or classified as acetate ester . It is also related to or classified as olefinic compound.
The molecule <smiles>[H][C@@]12CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](O)[C@]1([H])C(=C)C(=O)O2</smiles> is A sesquiterpene lactone that is (3aS,4R,7aR)-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one with a methylidene at position C-3, a hydroxy at C-4, a methyl at C-6, and a (2S)-5-(acetyloxy)pentan-2-yl group at position C-5. A natural product found in Inula britannica var chinensis and Inula japonica. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor.   It is also related to or classified as acetate ester . It is also related to or classified as organic heterobicyclic compound, sesquiterpene lactone.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O)O</smiles> is a polyketide obtained by hydrolysis of the pyranone ring of monacolin L. It has a role as an Aspergillus metabolite. It is a dihydroxy monocarboxylic acid, a polyketide and a member of hexahydronaphthalenes. It derives from a monacolin L. It is a conjugate acid of a monacolin L carboxylate.
The molecule <smiles>CCC1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is 4-ethylphenol in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is an aryl sulfate and a member of benzenes. It derives from a 4-ethylphenol. It is a tautomer of a 4-ethylphenyl sulfate(1-).
The molecule <smiles>CCOP(=O)(OCC)Oc1ccccc1</smiles> is diethyl phenyl phosphate. It is also related to or classified as aryl dialkyl phosphate .
The molecule <smiles>CC(C)NCC(O)COc1ccccc1CC=C</smiles> is A secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It has the role of sympatholytic agent. It is also related to or classified as secondary alcohol . It is also related to or classified as secondary amino compound.
The molecule <smiles>CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(O)=O</smiles> is S-acetylphosphopantotheine. It is a conjugate acid of S-acetylphosphopantotheine(2-). It is also related to or classified as phosphopantetheine.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1</smiles> is an acyl-CoA having 2-furoyl as the S-acyl group. Its functional parent is coenzyme A. Its functional parent is 2-furoic acid. It is a conjugate acid of 2-furoyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1</smiles> is indole-3-acetic acid substituted on nitrogen with a 4-chlorobenzoyl group and at C-5 by a methoxy group. It is also related to or classified as indole-3-acetic acids, N-acylindole, monochlorobenzenes.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A mannopentaose consisting of D-mannose in which the hydroxy groups at positions 2 and 6 have each been glycosylated by an alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group. It is also related to or classified as mannopentaose.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a member of the class of D3 vitamins that is calciol in which the hydrogen at the 1alpha position is replaced by a hydroxy group. It is an active metabolite of cholecalciferol, which performs important functions in regulation of the calcium balance and the bone metabolism. It has a role as a bone density conservation agent. It is a member of D3 vitamins, a seco-cholestane, a hydroxycalciol and a diol. It derives from a calciol.
The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (+)-taxifolin substituted by a beta-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a beta-D-arabinopyranose and a (+)-taxifolin.
The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and benzoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomers). Isolated from the roots of Celastrus orbiculatus and Microtropis fokienensis and exhibits cytotoxic and antitubercular properties. It has the role of antitubercular agent. It has the role of antineoplastic agent. It has the role of NF-kappaB inhibitor. It has the role of plant metabolite.     It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, bridged compound, benzoate ester, cyclic ether, dihydroagarofuran sesquiterpenoid.