mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCC(O)=O</smiles> is A beta-D-glucoside resulting from the formal condensation of the 1R-hydroxy group of beta-D-glucose with the 3R-hydroxy group of chenodeoxycholic acid. Its functional parent is chenodeoxycholic acid. It is a conjugate acid of chenodeoxycholate-3-O-beta-D-glucoside(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as octadecanol.
The molecule <smiles>O1[C@@H]2[C@]([C@H]3C(C([C@H](CC=4C5=C(C=CC=C5)NC4C(C=C)(C)C)CC3)(C)C)=CC2)(CC[C@@H]1C(O)(C)C)C</smiles> is Emindole PC. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>NCN</smiles> is methanediamine.  It is also related to or classified as aminal . It is also related to or classified as alkane-alpha,omega-diamine, one-carbon compound.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is A bile acid anion that results from the deprotonation of the carboxy group of chenodeoxycholic acid-3-O-beta-D-glucoside; Major species at pH 7.3. Its functional parent is chenodeoxycholate. It is also related to or classified as bile acid anion.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)O[C@@H]5CO)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A pentasaccharide derivative that is a pentasaccharide phosphate epitope from Leishmania major promastigote lipophosphoglycan. It has the role of epitope. It is also related to or classified as oligosaccharide phosphate, pentasaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as octadecanol.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(N[C@H](C(N[C@@H](C([O-])=O)C)=O)CCCC([NH3+])C(=O)[O-])=O)C)C</smiles> is A peptide anion obtained from N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine; major structure at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ferulic acid. Its functional parent is coenzyme A. Its functional parent is trans-ferulic acid. It is a conjugate acid of feruloyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>BrCC(Cl)([C@H](O)C/C=C(/[C@@H](O)CBr)\C)C</smiles> is Plocamenol B. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>CCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 2. It has the role of bacterial metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as octadecanol.
The molecule <smiles>[H]O[V]([O-])([O-])=O</smiles> is A divalent inorganic anion obtained by removal of two protons from vanadic acid. It is a conjugate acid of vanadate(3-). It is also related to or classified as vanadium oxoanion, divalent inorganic anion.
The molecule <smiles>CC(=O)N(OS(O)(=O)=O)c1ccc-2c(Cc3ccccc-23)c1</smiles> is 2-acetamidofluorene N-sulfate. Its functional parent is hydroxylamine. Its functional parent is 2-acetamidofluorene. It is also related to or classified as hydroxylamine O-sulfonic acid.
The molecule <smiles>CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1</smiles> is A  biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension. It has the role of antihypertensive agent. It has the role of xenobiotic. It has the role of angiotensin receptor antagonist. It has the role of environmental contaminant. It is also related to or classified as azaspiro compound, biphenylyltetrazole.
The molecule <smiles>[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CCC[C@@H](N)C(O)=O)OC)C(O)=O</smiles> is one of three naturally occurring cephamycin antibiotics, differing from the A and B forms in its carbamoyloxymethyl substituent at C-3. It is also related to or classified as cephamycin .
The molecule <smiles>CN(CCCC[C@H](N)C(O)=O)C(C)=O</smiles> is an L-lysine derivative that is L-lysine in which the hydrogens attached to N(6) is substituted by methyl and acetyl groups. Its functional parent is N(6)-methyl-L-lysine. It is also related to or classified as tertiary carboxamide . It is also related to or classified as L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>Cl[C@H]1C(OC=2C(=O)C=3C=C(O)C=C(C3C(C2C1)=O)O)(C)C</smiles> is 3-chloro-6,8-dihydroxy-8-alpha-lapachone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 9. It has the role of plant metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as heptadecanol.
The molecule <smiles>[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\c1csc(N)n1)C([O-])=O</smiles> is A cephalosporin carboxylic acid anion formed by proton loss from the carboxy group of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>CCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as heptadecanol.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)CO</smiles> is 26-hydroxycholesterol 3-sulfate. Its functional parent is 26-hydroxycholesterol. It is also related to or classified as steroid sulfate.
The molecule <smiles>CCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as heptadecanol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-glucopyranose, and D-glucopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a laminarabiose.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA.
The molecule <smiles>C1=CC(=CC=C1C(F)(F)F)N</smiles> is a substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4. It has a role as a metabolite. It is a substituted aniline and a member of (trifluoromethyl)benzenes.
The molecule <smiles>CN(C[C@@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4</smiles> is N-[[(2S,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>ClC([C@@H](O)CC1=CC=2NC=3[C@@]4([C@@]5([C@](O)([C@@]67O[C@@H]6[C@H](O)[C@H](O[C@H]7CC5)C(O)(C)C)CC[C@H]4CC3C2C=C1)C)C)(C)C</smiles> is Tolypocladin D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C=CCCCCCCCCCCCCCCC=O</smiles> is a monounsaturated fatty aldehyde that is heptadecanal carrying a double bond at position 16. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde and a long-chain fatty aldehyde.
The molecule <smiles>CCCCC(C(=O)NCCCCCC(=O)O)(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)O</smiles> is a dicarboxylic acid diamide that is a derivative of butyl(hydroxy)malonic acid in which one carboxy group has formed a hydrazide with 1,2-diphenylhydrazine and the other an amide with 6-aminohexanoic acid. It is a dicarboxylic acid diamide and a carbohydrazide.
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)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9R,10S)-16-[(4-chlorophenyl)sulfonylamino]-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC(CO)C(=O)O</smiles> is a serine derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a C-nitro compound, a serine derivative and a non-proteinogenic alpha-amino acid. It contains a hydroxymethyl group. It derives from a serine.
The molecule <smiles>OCc1ccc2C(=O)c3ccccc3C(=O)c2c1</smiles> is 2-(hydroxymethyl)anthraquinone. It has the role of metabolite. It is also related to or classified as anthraquinone.
The molecule <smiles>CCCCCCCCCC(CCCCCCCC(=O)O)O</smiles> is a hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) which has been substituted by a hydroxy group at position 9. It is a conjugate acid of a 9-hydroxyoctadecanoate.
The molecule <smiles>CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O</smiles> is an aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. It has a role as a HIV protease inhibitor and an antiviral drug. It is a member of quinolines and a L-asparagine 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]2O)CO</smiles> is A glycosylglucose consisting of alpha-D-galactopyranose and D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-galactose. Its functional parent is D-glucopyranose. It is also related to or classified as glycosylglucose.
The molecule <smiles>CC(=O)NCCCS(O)(=O)=O</smiles> is an  organosulfonic acid that is propane-1-sulfonic acid substituted by an acetylamino group at position 3. It has the role of xenobiotic. It has the role of neurotransmitter agent. It has the role of environmental contaminant.  It is also related to or classified as organosulfonic acid . It is also related to or classified as acetamides.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of stearidonic acid with the hydroxy group of ethanol. It derives from an all-cis-octadeca-6,9,12,15-tetraenoic acid.
The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC(=CC=C4)F)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3S)-1-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3</smiles> is an iminium ion that is the cationic component of the histological dye 'brilliant green'. It has a role as an antibacterial agent, an antiseptic drug, an environmental contaminant, a fluorochrome, a histological dye and a poison.
The molecule <smiles>CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O</smiles> is conjugate base of 15-dehydro-prostaglandin D2. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CC(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</smiles> is A short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is coenzyme A. Its functional parent is isobutyric acid. It is a conjugate acid of isobutyryl-CoA(4-). It is also related to or classified as methyl-branched fatty acyl-CoA, short-chain fatty acyl-CoA.
The molecule <smiles>CCCCC(=O)C([O-])=O</smiles> is A medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid. Its functional parent is hexanoate. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as oxo fatty acid anion.
The molecule <smiles>CC(C)CC1=C([N+](=C(C(=O)N1[O-])CC(C)C)[O-])[O-]</smiles> is an organic anion obtained by deprotonation of the two hydroxy groups of pulcherriminic acid; major species at pH 7.3. It has a role as a metabolite. It is a conjugate base of a pulcherriminic acid.
The molecule <smiles>C1CCC(C1)NC(=O)NC[C@H]2[C@@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> is 1-cyclopentyl-3-[[(2R,3S,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O</smiles> is a C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has a role as an anti-allergic agent and an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a 17alpha-hydroxy steroid, a 16alpha-hydroxy steroid, a C21-steroid hormone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(C(C)C)=C/C</smiles> is A 3beta-sterol consisting of stigmastan-3beta-ol with double bonds at positions 5 and 24(28). It has the role of antioxidant. It has the role of metabolite. It has the role of hepatoprotective agent. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as C29-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as phytosterols.
The molecule <smiles>COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12</smiles> is A dihydroxyanthraquinone that is 1,6-dihyroxy-9,10-anthraquinone which is substituted by a methyl group at position 3 and a methoxy group at position 8. Its functional parent is emodin. It is a conjugate acid of questin-2-olate. It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12</smiles> is tegaserod. It has the role of serotonergic agonist. It has the role of gastrointestinal drug.  It is also related to or classified as hydrazines .  It is also related to or classified as carboxamidine . It is also related to or classified as guanidines, indoles.
The molecule <smiles>CC(/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCCCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid.
The molecule <smiles>CCCCCOC(C)OCC</smiles> is a dieter that is 1-pentoxyethane substituted by an ethoxy group at position 1. It has a role as a metabolite.
The molecule <smiles>ClC([C@@H](O)CC1=C2C(NC3=C2C[C@@H]4CC[C@@]5([C@@]([C@@]34C)(CC[C@H]6[C@@]57O[C@@H]7[C@@H]8O[C@H](C=C(C)C)OC([C@H]8O6)(C)C)C)O)=CC=C1)(C)C</smiles> is Tolypocladin E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)C(=O)OP(O)(O)=O</smiles> is 2-methylpropanoyl phosphate. It is a conjugate acid of 2-methylpropanoyl phosphate(2-). It is also related to or classified as acyl monophosphate .
The molecule <smiles>P(=O)(OC(C(=O)NC(C1OC(=O)C=2C(O)=CC=CC2C1)CC(C)C)C(O)C(N)CC(=O)O)(O)O</smiles> is 8'-Phosphoamicoumacin B. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CNCCCC[C@H](N)C(O)=O</smiles> is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is also related to or classified as L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)O)SCCS3</smiles> is a dipeptide, a dithioketal, an azaspiro compound, a dicarboxylic acid monoester, an ethyl ester, a tertiary carboxamide, a secondary amino compound and a pyrrolidinecarboxylic acid. It has a role as a prodrug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It derives from a spiraprilat.
The molecule <smiles>CS(=O)CCCN=C=S</smiles> is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa. It has a role as a quorum sensing inhibitor, a plant metabolite and an apoptosis inducer. It is a sulfoxide and an isothiocyanate.
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@H](C(=O)O)N)N</smiles> is a monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has a role as a bacterial metabolite. It is a monobactam, a dicarboxylic acid, a member of phenols and a D-alpha-amino acid. It derives from a D-homoserine. It is a tautomer of a nocardicin C dizwitterion.
The molecule <smiles>CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O</smiles> is an aromatic ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It is a secondary amino compound, a secondary alcohol and an aromatic ketone. It is a conjugate base of a propafenone(1+).
The molecule <smiles>CCC(C)(/C=C(\\C)/C=C/C1=CC2=CC3C(C(=O)O[C@]3([C@@H](C2=CO1)O)C)C(=O)C)O</smiles> is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9 a 5-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound, a methyl ketone and a tertiary alcohol.
The molecule <smiles>CCC(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of propionylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a propionylglycine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)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 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotriacontanoic acid (3-oxomelissic acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a triacontanoic acid. It is a conjugate acid of a 3-oxotriacontanoyl-CoA(4-).
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. It has a role as a contraceptive drug, a progestin, a progesterone receptor agonist, a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid hormone. It derives from a hydride of a pregnane.
The molecule <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@@H](N2C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2R,3R)-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>CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having octanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine and an octanoate ester.
The molecule <smiles>CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)[C@@H]3[C@@H](C3(C)C)/C=C(/C(F)(F)F)\\Cl</smiles> is a carboxylic ester obtained by formal condensation of cis-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid and [(2-methyl-1,1'-biphenyl)-3-yl]methanol. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It is an organochlorine compound, an organofluorine compound and a cyclopropanecarboxylate ester. It derives from a cis-chrysanthemic acid.
The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=C(C7C6C5)C[C@H](O)C(OC)(C)C)C)C)O2</smiles> is Tolypocladin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=C(C=C2)OC)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-[3-(4-methoxyphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.