mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C(=O)[O-])C(=O)[O-]</smiles> is a C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of methylmalonic acid. It has a role as a human metabolite. It derives from a malonate(2-). It is a conjugate base of a methylmalonate(1-).
The molecule <smiles>C1CC(C1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7R,8S)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@]12CC[C@H](C([C@@H]1CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is oleana-9(11),12-diene substituted by an alpha-hydroxy group at position 3 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as a metabolite, an anti-HBV agent and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule <smiles>OC(=O)CCC(=O)C(O)=O</smiles> is an oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle. It has the role of fundamental metabolite. Its functional parent is glutaric acid. It is a conjugate acid of 2-oxoglutarate(1-). It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO</smiles> is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)[C@@]1(CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C)O</smiles> is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 7. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid and a triol.
The molecule <smiles>O1[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is D-glucitol. It is also related to or classified as glycosyl alditol.
The molecule <smiles>C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O</smiles> is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide, an organoiodine compound and a pentol.
The molecule <smiles>COc1c(O)c2CCCc3cc(O)c(OC)c4oc(c1OC)c2c34</smiles> is Bussealin E. It has the role of metabolite. It is also related to or classified as dibenzofurans.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 12alpha. The 3beta-hydroxy epimer of deoxycholic acid. It has a role as a human metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid and a 3beta-hydroxy steroid. It is a conjugate acid of a 3beta,12alpha-dihydroxy-5beta-cholan-24-oate.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCC2=CC=C(C=C2)F)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-fluorophenyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>S(OC[C@H]1O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)(O)(=O)=O</smiles> is an oligosaccharide sulfate that is N-acetyllactosamine in which the hydroxy group at position 6 of the N-acetylglucosamine ring has been converted into its hydrogen sulfate derivative. Its functional parent is N-acetyllactosamine. It is also related to or classified as acetamides, amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\\C(=O)[C@@H](NC3=O)CO)/[O-])C</smiles> is an organic anion resulting from the deprotonation of the enol moiety of trichosetin. It has a role as an antibacterial agent and a phytotoxin. It is a conjugate base of a trichosetin.
The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1c(OC)cc(OC)c(OC)c41</smiles> is gardneramine. It has the role of metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)[NH+](C)C)O</smiles> is an anthracycline cation that is the conjugate acid of aclacinomycin Y, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin Y and an aclacinomycin Y zwitterion.
The molecule <smiles>[H][C@]1(C[C@H](NC(=O)C2=CC3=C(C[C@]4(C3)C(=O)NC3=C4C=CC=N3)N=C2)C(=O)N(CC(F)(F)F)[C@@H]1C)C1=C(F)C=CC(F)=C1F</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of (3'S)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid with the amino group of (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one. It is a selective oral, small-molecule antagonist of calcitonin gene-related peptide (CGRP) receptor that has been approved for the treatment of migraine. It has the role of calcitonin gene-related peptide receptor antagonist. It is also related to or classified as secondary carboxamide . It is also related to or classified as azaspiro compound, organic heterotetracyclic compound, piperidones, trifluorobenzene.
The molecule <smiles>C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N</smiles> is A member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has the role of antineoplastic agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of apoptosis inducer. Its functional parent is 1,2-phenylenediamine. It is also related to or classified as benzamides, carbamate ester, pyridines, substituted aniline, primary amino compound.
The molecule <smiles>CC1=CC=C(O1)C(C(=O)NC2CCCC2)N(CC3=CC=C(C=C3)F)C(=O)C4=CSN=N4</smiles> is N-[2-(cyclopentylamino)-1-(5-methyl-2-furanyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-4-thiadiazolecarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COc1ccc(CCCc2cc(OC)c(OC)cc2OC)c(O)c1O</smiles> is Bussealin D. It has the role of metabolite. It is also related to or classified as catechols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C([C@@H](C(=O)O)[NH3+])[Se]</smiles> is a selenocysteinium that has L configuration. It is a conjugate acid of a L-selenocysteine. It is an enantiomer of a D-selenocysteinium.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-fluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC(=O)[C@@]2(C6=CC7=C(C=C6)C=CN=C7)O)O5)N(C)C)O)O</smiles> is a member of the class of cortistatins that is cortistatin C in which the hydrogen at position 17 has been replaced by a hydroxy group. It is a member of cortistatins, a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a cortistatin C.
The molecule <smiles>O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O</smiles> is an amino disaccharide consisting of beta-L-fucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is beta-L-fucose. It is also related to or classified as acetamides, amino disaccharide, glycosylglucose derivative.
The molecule <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4CCCC4)CO)C5=CC=CC=C5</smiles> is (2R,3R)-N-cyclohexyl-1-(cyclopentylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(/C=C/CCCCCCC)OO</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which 1 and 2-acyl groups are specified as palmitoyl (hexadecanoyl) and (10E)-9-hydroperoxyoctadecenoyl respectively. It derives from a 9-hydroperoxy-10E-octadecenoic acid and a hexadecanoic acid.
The molecule <smiles>[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C(O)=O</smiles> is 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid. It is a conjugate acid of 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate. It is also related to or classified as faropenem .
The molecule <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=N3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-2-(hydroxymethyl)-6-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)[NH2+][C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the amino group of acarbose 7(IV)-phosphate; major species at pH 7.3. It is a conjugate base of an acarbose 7(IV)-phosphate.
The molecule <smiles>COc1ccc(CCCc2ccc(OC)c(O)c2O)cc1O</smiles> is Bussealin C. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1c(OC)cc(OC)c(OC)c41</smiles> is 18-demethylgardneramine. It has the role of metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A beta-D-Xylp-(1->3)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose. Its functional parent is beta-D-xylose. It is also related to or classified as beta-D-Xylp-(1->3)-D-Glcp .
The molecule <smiles>[N+](C)(C)(C)CC(=O)O</smiles> is A quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has the role of fundamental metabolite. It is a conjugate acid of glycine betaine. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CC1=C(C=C(C=C1Cl)C2=NNC(=O)C=C2)Cl</smiles> is a pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a 3,5-dichloro-4-methylphenyl group. A fugicide, it is used to treat rice sheath blight caused by Rhizoctonia solani. It has a role as an antifungal agrochemical. It is a dichlorobenzene and a pyridazinone.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxynervonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (15Z)-tetracosenoate.
The molecule <smiles>C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)OCCN)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)N)O)O)O)O</smiles> is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a myo-inositol monophosphate derivative, a glycoside and a tetrasaccharide derivative. It derives from a myo-inositol.
The molecule <smiles>C[C@@H]1[C@@H](C[C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a nucleotide-sugar oxoanion that is the dianion of CDP-abequose, arising from deprotonation of the two free diphosphate OH groups. It is a conjugate base of a CDP-abequose.
The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1cc2OCOc2c(OC)c41</smiles> is 19(E)-18-demethoxygardfloramine. It has the role of metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>CSO</smiles> is an S-alkylsulfenic acid in which the alkyl group is specified as methyl. It is also related to or classified as S-alkylsulfenic acid . It is also related to or classified as one-carbon compound.
The molecule <smiles>C1CN(C[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5.Br</smiles> is the hydrobromide salt of darifenacin. A selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, it is used in the management of urinary incontinence. It has a role as a muscarinic antagonist. It contains a darifenacin.
The molecule <smiles>CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3</smiles> is a member of the class of indazoles carrying benzyl and 3-(dimethylamino)propyl groups at positions 1 and 3 respectively. A locally-acting nonsteroidal anti-inflammatory drug that also exhibits local anaesthetic and analgesic properties. It has a role as a central nervous system stimulant, a non-steroidal anti-inflammatory drug, a hallucinogen, a local anaesthetic and an analgesic. It is a member of indazoles, an aromatic ether and a tertiary amino compound. It is a conjugate base of a benzydamine(1+).
The molecule <smiles>O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O</smiles> is 2'-deoxymugineic acid. Its functional parent is mugineic acid. It is a conjugate acid of 2'-deoxymugineate. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>ONCCC1=CNC=N1</smiles> is A hydroxylamine that is  histamine in which the primary amino group is replaced by a hydroxyamino group. It has the role of bacterial metabolite. Its functional parent is histamine. It is also related to or classified as hydroxylamines, imidazoles, aralkylamino compound.
The molecule <smiles>NCc1cc(=O)[nH]o1</smiles> is A member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by an aminomethyl group at position 5. It has been isolated from mushrooms of the genus Amanita. It has the role of oneirogen. It has the role of psychotropic drug. It has the role of GABA agonist. It has the role of fungal metabolite. It is also related to or classified as alkaloid .  It is also related to or classified as isoxazoles . It is also related to or classified as primary amino compound.
The molecule <smiles>CC(=O)N[C@H]1[C@H](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]4NC(C)=O)[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)-beta-D-GlcNAc in which the mannosyl group is substituted at position 6 by an alpha-D-Man residue and at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino hexasaccharide.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H]([C@@H](O[C@H]3[C@@H](CO)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)N)OC7[C@@H]([C@H](C([C@@H]([C@@H]7O)O)O)O)O)CO)CO)O)CO)O)O)O)O)O)O)O)O)O</smiles> is a glycoside comprising the linear hexasaccharide derivative alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a hexasaccharide derivative. It derives from a myo-inositol.
The molecule <smiles>C[C@H]1C[C@H](CC(=O)O[C@H](C/C(=C/C=C\\C(=O)O[C@@H](CC2=NC1=CS2)/C=C(\\C)/C=C/C(=C/CN(C)C)/C)/C)C)N</smiles> is a marine macrodiolide that is isolated from the sponge Mycale hentscheli and exhibits anticancer and antiviral properties It has a role as a marine metabolite, an antiviral agent, an antineoplastic agent and a eukaryotic initiation factor 4F inhibitor. It is a member of 1,3-thiazoles, a tertiary amino compound, a primary amino compound, an olefinic compound and a macrodiolide.
The molecule <smiles>CNCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is a nucleotide-(amino alcohol) that is the N-methyl derivative of CDP-ethanolamine. It is a phosphoethanolamine and a member of nucleotide-(amino alcohol)s. It derives from a CDP-ethanolamine. It is a conjugate acid of a CDP-N-methylethanolamine(1-).
The molecule <smiles>[H][C@]12N3CCC[C@]11CC[C@]45Nc6ccccc6[C@]24C(C[C@@H]5C1)C3</smiles> is kopsan. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=CC=C4)C</smiles> is Pinocembrin 7-O-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCC/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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E)-octenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E)-octenoyl-CoA.
The molecule <smiles>C[C@@H](OS([O-])(=O)=O)C([O-])=O</smiles> is dianion of (R)-2-O-sulfolactic acid arising from deprotonation of carboxylic acid and sulfate functions. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>C1C=CCC2C1CN(C2)C(=O)C3=CC=C(C=C3)C(=O)NCCC(=O)O</smiles> is a benzenedicarboxamide in which one nitrogen forms the beta-nitogen of beta-alanine and the other is the N of 2,3,3a,4,7,7a-hexahydro-1H-isoindole. It derives from a terephthalamide and a beta-alanine.
The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1cc2OCOc2c(OC)c41</smiles> is gardfloramine. It has the role of metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>CC1=CC=CC=C1\C=C\CCC(O)=O</smiles> is this compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. It is also related to or classified as 5-(2-methylphenyl)-4-pentenoic acid.
The molecule <smiles>COc1cc(OC)c(CCCc2ccc(OC)c(O)c2O)cc1O</smiles> is Bussealin B. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>CCCCC(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 fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-methylhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-methylhexanoyl-CoA.
The molecule <smiles>CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C</smiles> is a monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a monocarboxylic acid amide, an organochlorine compound and an aromatic amide. It derives from a N-phenylacetamide.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1C(=O)[C@H]([C@H]([C@@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-beta-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-beta-D-gulose.
The molecule <smiles>C(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)O</smiles> is A fatty alcohol consisting of a hydroxy function at C-16 of an unbranched saturated chain of 31 carbon atoms. It is also related to or classified as long-chain fatty alcohol . It is also related to or classified as secondary alcohol .
The molecule <smiles>COc1ccc(CCCc2cc(O)c(OC)c(O)c2)c(O)c1O</smiles> is Bussealin A. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC(O)=O)OO</smiles> is A HPETE in which the hydroperoxy group is located at position 8S and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). It has the role of mouse metabolite. Its functional parent is icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of 8(S)-HPETE(1-). It is also related to or classified as HPETE.
The molecule <smiles>C[C@H]1[C@](C2=C(O1)C3=C(C=C(C=C3)OC)OC2=O)(C)CC/C=C(\\C)/CC4=CC(=CO4)C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.
The molecule <smiles>[H][C@]12C[C@@]34Nc5ccccc5[C@@]3(CC[N+]4([O-])C\C1=C\C)C=C2CO</smiles> is Minfiensine-N(4)-oxide. It has the role of metabolite. It is also related to or classified as tertiary amine oxide . It is also related to or classified as carbazoles.
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)CCCOS(O)(=O)=O</smiles> is 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate. Its functional parent is 5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol. It is a conjugate acid of 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate(1-). It is also related to or classified as steroid sulfate.