mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](CCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,15R)-15-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E,15R)-15-hydroxyhexadec-2-enoic acid. It is a conjugate acid of ascr#27(1-). It is also related to or classified as (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CCCCCCC[C@H](O)CC(O)=O</smiles> is (S)-3-hydroxydecanoic acid. Its functional parent is decanoic acid. It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>C\C=C(\CCCCCCC\C=C/C=C/C=C\CC1=CC(O)=CC(O)=C1)C(O)=O</smiles> is A member of the class of resorcinols that is 16-(3,5-dihydroxyphenyl)hexadecanoic acid which carries cis double bonds at positions 10 and 14, a trans double bond at position 12, and an ethylidene group at position 2. It has the role of Penicillium metabolite. It is a conjugate acid of soppiline C(1-). It is also related to or classified as polyketide . It is also related to or classified as resorcinols, hydroxy monocarboxylic acid, olefinic compound.
The molecule <smiles>CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O</smiles> is benzquinamide. It has the role of antipsychotic agent. It has the role of sedative. It has the role of H1-receptor antagonist. It has the role of muscarinic antagonist. It has the role of antiemetic. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>C[C@H](CCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#27. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12</smiles> is 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]4[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->3), (1->4) and (1->2), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC(=O)N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=O</smiles> is A carbohydrate acid derivative comprising D-galactonic acid having the 2-hydroxy group replaced by acetamido. Its functional parent is D-galactonic acid. It is a conjugate acid of N-acetyl-D-galactosaminate. It is also related to or classified as monocarboxylic acid, carbohydrate acid derivative.
The molecule <smiles>S/1C2=C(N(C(C([H])([H])[H])([H])[H])\C1=C(\C(=O)C([H])([H])[H])/[H])C(=C(OC([H])([H])[H])C(=C2[H])[H])[H]</smiles> is tG003 is a pharmacological inhibitor known to target Cdc2 like kinases (CLKs) and dual-specificity tyrosine-regulated kinases (DYRKs). These kinases play a role in pre-mRNA splicing regulation and other cellular processes. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCC\C=C\CCCCCCCC(O)=O</smiles> is A 9-pentadecenoic acid in which the double bond adopts trans-configuration. It is also related to or classified as 9-pentadecenoic acid .
The molecule <smiles>O=C1[C@]2(NC=3C1=CC=CC3)C(C=CN4[C@@](C2)(C(=O)N5C(C4=O)=CCC5)[H])(C)C</smiles> is (9S,11R)-12,12-dimethylspiro[1,7-diazatricyclo[7.5.0.03,7]tetradeca-3,13-diene-11,2'-1H-indole]-2,3',8-trione. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C[C@H](CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#26-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1[C@@H](CC)O1</smiles> is A (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19S,20R)-configuration. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate. It is also related to or classified as (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid .
The molecule <smiles>C[C@H](CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#26. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->3), (1->4) and (1->2). It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CC(C)[C@@H](N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=C(CC2=CC=CC=C2)C(=O)C2=C(O1)C=C(Cl)C=C2</smiles> is A chromone that is 4H-chromen-4-one substituted by (1R)-1-[(3-aminopropyl)(4-methylbenzoyl)amino]-2-methylpropyl, benzyl, and chloro groups at positions 2, 3, and 7, respectively. It is a potent inhibitor of kinesin spindle protein (Ki = 0.1 nM) and exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of microtubule-destabilising agent. It has the role of apoptosis inducer. It is also related to or classified as tertiary carboxamide .    It is also related to or classified as organochlorine compound . It is also related to or classified as benzamides, chromones, toluenes, primary amino compound, benzenes.
The molecule <smiles>C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC(O)=O</smiles> is A hydroxy monocarboxylic acid that is icosanoic acid carrying a hydroxy group at position 3R, methyl group at position 18, cis double bonds at positions 5 and 9, and trans double bonds at positions 7 and 18. It has the role of Penicillium metabolite. It is a conjugate acid of soppiline A(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, hydroxy monocarboxylic acid.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1[C@@H](CC)O1</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>C[C@H](CCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (14R)-14-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (14R)-14-hydroxypentadecanoic acid. It is a conjugate acid of ascr#26(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>NC(C[13C](O)=O)[13C](O)=O</smiles> is A (13)C-modified compound that is apspartic acid in which the carbon atoms at postions 1 and 4 are present as their (13)C isotopes.  It is also related to or classified as aspartic acid . It is also related to or classified as (13)C-modified compound.
The molecule <smiles>Oc1cccc(c1)-c1cc(Cl)ccc1Cl</smiles> is an member of the class of hydroxybiphenyls formed formally by chlorination of biphenyl-3-ol at C-2' and -5'. Its functional parent is biphenyl-3-ol. It is also related to or classified as dichlorobenzene . It is also related to or classified as hydroxybiphenyls .
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CC)O1</smiles> is A (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19R,20S)-configuration. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate. It is also related to or classified as (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@H]([C@H](O)CC3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is (2S,3R,4S,5S,6R)-2-[[(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](CCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#26. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1N[C@@]2(ON(C(=O)/C=C(/CCO)\C)CCC2)C(=O)N[C@@]13ON(C(=O)/C=C(/CCO)\C)CCC3</smiles> is (-)-pestaloxazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CC)O1</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>C[C@H](CCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#25-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1CCC(=O)C1</smiles> is a cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has a role as a Maillard reaction product.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C</smiles> is trianion of 2-cis,6-trans-farnesyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-cis,6-trans-farnesyl diphosphate.
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-fructose 6-phosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H](NCCS(O)(=O)=O)C(O)=O</smiles> is A derivative of L-alanine having a 2-sulfoethyl group attached to the alpha-nitrogen. Its functional parent is taurine. It is a conjugate acid of tauropinate(1-). It is also related to or classified as D-alpha-amino acid . It is also related to or classified as organosulfonic acid . It is also related to or classified as D-alanine derivative.
The molecule <smiles>O[C@@H]1[C@@H](OC(=C)C(O)=O)C=C[C@@H]([C@H]1C(O)=O)C(=O)CCC(O)=O</smiles> is (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid. It has the role of Escherichia coli metabolite. It is a conjugate acid of (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>C(CCC(O)=O)/C=C\C/C=C\C=C\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO</smiles> is A hydroperoxy fatty acid that is (14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate. It is also related to or classified as hydroperoxy(epoxy)icosatrienoic acid.
The molecule <smiles>CCCCCC1=C(C(=CC(=C1)O)O)C(=O)O</smiles> is a member of the class of benzoic acids that is salicylic acid in which the hydrogens ortho- and para- to the carboxy group are replaced by a pentyl and a hydroxy group, respectively. It has a role as a metabolite. It is a monocarboxylic acid, a member of benzoic acids, a member of resorcinols and a polyketide. It derives from an olivetol. It is a conjugate acid of an olivetolate.
The molecule <smiles>CCCCCN(C)N=O</smiles> is a nitrosamine that has methyl and pentyl substituents. It is a potent oesophageal carcinogen. It has a role as a carcinogenic agent.
The molecule <smiles>COc1cc(O)ccc1C(=O)CC(=O)c1ccc([O-])cc1</smiles> is A phenolate anion that is the conjugate base of 2'-O-methyllicodione, obtained by deprotonation of the phenolic hydroxy group at position 4; major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O</smiles> is A bile acid anion that is the conjugate base of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid, obtained by deprotonation of the carboxy group. It has the role of human metabolite. It is also related to or classified as bile acid anion.
The molecule <smiles>BrC1=C(O)C(O)=C(Br)C2=C1OC=3C(O)=C(C4=CC(Br)=C(O)C(=C4)Br)C(=C(C23)OC(=O)C)OC(=O)C</smiles> is Boletopsin 14. It is also related to or classified as organobromine compound . It is also related to or classified as dibenzofurans.
The molecule <smiles>C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCC=O</smiles> is a triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer). It is a triterpenoid and an aldehyde.
The molecule <smiles>C(CS)C(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a tautomer of a homocysteine.
The molecule <smiles>CCC[C@@H]1[C@H]2[C@](C(=O)O2)(NC1=O)[C@H](C(C)C)O</smiles> is a beta-lactone proteasome inhibitor derived from lactacystin. It has a role as a proteasome inhibitor. It is a beta-lactone and a lactam. It derives from a lactacystin.
The molecule <smiles>CC1(CC1(C)C(=O)O)C(=O)NC2=CC(=CC(=C2)Cl)Cl</smiles> is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by methyl groups at positions 1 and 2 and a 3,5-dichlorophenylcarbamoyl group at position 2. It is an anilide, a dichlorobenzene, a member of cyclopropanes and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
The molecule <smiles>CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O</smiles> is a semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance. It has a role as an antibacterial drug.
The molecule <smiles>CCC(=O)/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion resulting from the removal of a proton from the carboxy group of 18-oxoresolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 18-oxoresolvin E1.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino hexasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by an alpha-D-Man residue and at position 3 by a alpha-D-Man-(1->2)-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino hexasaccharide.
The molecule <smiles>C(CCC(O)=O)[C@@H](/C=C/C=C\C/C=C\C[C@@H]1[C@H](CCCCC)O1)OO</smiles> is A hydroperoxy fatty acid that is (14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 5S. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoate. It is also related to or classified as hydroperoxy(epoxy)icosatrienoic acid.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O</smiles> is conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>C1CO[C@H]2[C@@H]1[C@H](CO2)OC(=O)CO</smiles> is a furofuran that is (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol in which the hydroxyl hydrogen is replaced by a glycolate group. It is a furofuran, a cyclic acetal and a glycolate ester.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione conjugate that is the S-cyano(indol-3-yl)methyl derivative of glutathione. It has a role as a metabolite. It is a member of indoles, a nitrile and a glutathione conjugate. It derives from an indole-3-acetonitrile. It is a conjugate acid of a gammaGluCys(IAN)Gly(1-).
The molecule <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate derived from icosanoic acid. It has the role of mouse metabolite. Its functional parent is icosanoic acid. It is a conjugate acid of N-icosanoyltaurine(1-). It is also related to or classified as fatty acid-taurine conjugate .
The molecule <smiles>C(CCCCCCC/C=C\C([C@H]1[C@H](CCCCC)O1)O)(=O)O</smiles> is an epoxy fatty acid that is (9Z)-11-hydroxyoctadecenoic acid in which the epoxy group is located across positions 12 and 13. It has the role of human xenobiotic metabolite. It is a conjugate acid of 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-).     It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy fatty acid, monounsaturated fatty acid, octadecanoid, epoxy fatty acid.
The molecule <smiles>[H][C@]12C[C@H](O)C(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)[C@@]3([H])C1)C2(C)C</smiles> is A taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by hydroxy groups at the 5alpha and 13alpha positions. It has the role of metabolite. It is also related to or classified as diol . It is also related to or classified as secondary alcohol . It is also related to or classified as taxane diterpenoid.
The molecule <smiles>C1C[NH2+]C[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4</smiles> is an organic cation that is the conjugate acid of paroxetine, arising from protonation of the piperidine nitrogen. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a paroxetine.
The molecule <smiles>CO[C@@H]1CO[C@@H]([C@@H]([C@H]1N)N)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H](C[C@H](O3)CN)O)N)N)N</smiles> is an aminoglycoside antibiotic that is part of an antimicrobial complex consisting of factors 1,2,3,5 from a soil isolate named Streptomyces hofunensis. It has a role as an antimicrobial drug and a bacterial metabolite. It is an amino cyclitol glycoside and an aminoglycoside antibiotic.
The molecule <smiles>CCOP(=S)(OCC)OP(=S)(OCC)OCC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a dithiodiphosphoric acid.
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)[NH+](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 cation that is the conjugate acid of mycinamicin IV, obtained by protnation of the tertiary amino group.
The molecule <smiles>COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O</smiles> is conjugate acid of (S)-coclaurine arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of (S)-coclaurine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O</smiles> is A bile acid anion that is the conjugate base of cholic acid. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as cholanic acid anion, bile acid anion.
The molecule <smiles>O[C@@H]1C[C@H]2[C@]([C@@H]3C([C@H]4[C@]([C@@H](/C=C\CC(=C)C(C)C)CC4)(C)CC3)=CC2)(CO)CC1</smiles> is Abscisterol F. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/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 trans-3-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a trans-3-enoyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)[O-]</smiles> is a organosulfate oxoanion that is the monoanion obtained by the deprotonation of the sulfate function of callysponginol sulfonic acid A. It is a conjugate base of a callysponginol sulfonic acid A.
The molecule <smiles>C(CCC(O)=O)/C=C\C/C=C\C=C\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO</smiles> is A hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate. It is also related to or classified as hydroperoxy(epoxy)icosatrienoic acid.
The molecule <smiles>[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has the role of bile acid metabolite. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid. It is also related to or classified as cholestanoyl-CoA.
The molecule <smiles>OC(=O)CC([O-])=O</smiles> is malonate(1-). It is a conjugate acid of malonate(2-). It is also related to or classified as dicarboxylic acid monoanion.