mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O</smiles> is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminouracil. Early intermediate in bacterial riboflavin synthesis. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. Its functional parent is ribitol. It is also related to or classified as aminouracil, hydroxypyrimidine.
The molecule <smiles>CCCCCCCC(C)CCCCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> is Penasin E. It has the role of metabolite. It is also related to or classified as monosaccharide .
The molecule <smiles>[NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[NH3+])[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is an N-acylphytosphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. It derives from a N-hexadecanoylphytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine.
The molecule <smiles>C[C@H](N)C(O)=O</smiles> is the L-enantiomer of alanine. It has the role of EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor. It has the role of fundamental metabolite. It is a conjugate acid of L-alaninate. It is also related to or classified as alanine .  It is also related to or classified as L-alpha-amino acid . It is also related to or classified as pyruvate family amino acid, proteinogenic amino acid.
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(O)CCc1ccc(O)c2c1oc1cc3O[C@H]4OC=C[C@@]4(O)c3c(O)c1c2=O</smiles> is an  organic heteropentacyclic compound isolated from Aspergillus and Aspergillus ustus and has been shown to exhibit cytotoxic activity. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as polyphenol, oxacycle, organic heteropentacyclic compound, cyclic ketone.
The molecule <smiles>COP(=O)(OC)O/C(=C\\Cl)/C1=CC(=C(C=C1Cl)Cl)Cl</smiles> is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide, an organochlorine insecticide and a trichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor and an acaricide. It derives from a 1-phenylethenol.
The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4([C@](C[C@H](CC4)O)(CC3)[H])C)[H])[H])(CC[C@@]2([C@@H]([C@H](CCC(C)C)O)C)[H])[H])C</smiles> is (5alpha,22S)-22-hydroxycholestan-3beta-ol. Its functional parent is (5alpha)-cholestan-3beta-ol. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 22-hydroxy steroid, oxysterol.
The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-hydroxycholest-5-en-26-oic acid in which the stereocentre at position 25 has R-configuration. It derives from a (25R)-3beta-hydroxycholest-5-en-26-al. It is a conjugate acid of a (25R)-3beta-hydroxycholest-5-en-26-oate.
The molecule <smiles>COc1ccc(cc1S([O-])(=O)=O)-c1cnc(o1)-c1cc[n+](Cc2cccc(c2)C(=O)ON2C(=O)CCC2=O)cc1</smiles> is cascade yellow. It has the role of fluorochrome. It is also related to or classified as arenesulfonate oxoanion, pyrrolidinone, 1,3-oxazoles, pyridinium ion.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O</smiles> is a cyclic purine dinucleotide that is the 3',5'-cyclic dimer of AMP. It has a role as a Mycoplasma genitalium metabolite. It is a cyclic purine dinucleotide and an adenyl ribonucleotide. It is a conjugate acid of a cyclic di-AMP(2-).
The molecule <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C</smiles> is taraxerone. It has the role of metabolite. It is also related to or classified as scalarane sesterterpenoid.
The molecule <smiles>C1CN(CC1[NH3+])C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a racemate comprising equimolar amounts of (R)-tosufloxacin(1+) and (S)-tosufloxacin(1+). It contains a (S)-tosufloxacin(1+) and a (R)-tosufloxacin(1+). It is a conjugate acid of a tosufloxacin.
The molecule <smiles>C1=CC=C(C=C1)/C(=C\\C=C\\C(=O)C(=O)O)/[O-]</smiles> is the 5-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxylic acid group of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is a conjugate base of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is a tautomer of a 2,6-dioxo-6-phenylhexa-3-enoate(1-).
The molecule <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CCC(C)(C)O)c(O)ccc21</smiles> is A member of the class of pterocarpans that is phaseollidin in which the prenyl group is replaced by a 3-hydroxy-3-methylbutyl group. It has the role of phytoalexin. Its functional parent is phaseollidin. It is also related to or classified as pterocarpans .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@]123[C@](CC[C@@]1([C@@]4([C@@]([C@]5([C@]([C@@]6([C@@](C(C(=O)CC6)(C)C)([H])CC5)C)([H])CC4)C)(C)CC2)[H])C)(C(C)C)O3</smiles> is A  hopanoid that is hopan-3-one substituted by an epoxy group across positions 17 and 21. It has been isolated from the bark of Cupania cinerea. It has the role of plant metabolite. It is also related to or classified as epoxide .  It is also related to or classified as hopanoid . It is also related to or classified as cyclic terpene ketone.
The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 17-(4-hydroxyphenyl)heptadecanoic acid. It is an adenosine 5'-phosphate, an acyclic mixed acid anhydride and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a 17-(4-hydroxyphenyl)heptadecanoic acid. It is a conjugate acid of a 17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-).
The molecule <smiles>CC[NH+](CC)CC.CC[NH+](CC)CC.CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O</smiles> is A fluorescent dye of absorption wavelength 612 nm and emission wavelength 628 nm, derived from a heteropentacyclic ring system. It has the role of fluorochrome. It is also related to or classified as organic heteropentacyclic compound, organoammonium salt.
The molecule <smiles>O=[Si]=O</smiles> is a silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens.
The molecule <smiles>C1=CC=C(C=C1)[O-]</smiles> is a phenolate anion that is the conjugate base of phenol obtained by deprotonation of the OH group. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phenol.
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)CN3CCOCC3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-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>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(CO)CC[C@@H](C(C)=C)[C@]21[H]</smiles> is betulone. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC(C)[C@@H]1C2=C[C@@H]3[C@@H]4[C@@](C2=CC(=O)O1)(CCC[C@@]4(C(=O)O3)C)C</smiles> is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a gamma-lactone, a delta-lactone, a diterpene lactone and an organic heterotetracyclic compound.
The molecule <smiles>C1=CC(=C2C(=C1)NC3=C(C=CC=C3N2)C(=O)O)C(=O)O</smiles> is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1,6-dicarboxylate.
The molecule <smiles>CCCCCCCCCCCCCN1CC(OC(C1)C)C</smiles> is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tridecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.
The molecule <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCC5=CC=NC=C5</smiles> is (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]</smiles> is lupenone. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C=C([C@@H](CO)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O</smiles> is a 6-O-acyl-D-glucose in which the 6-acyl group is specified as (3S)-3,4-dihydroxy-2-methylidenebutanoyl. A secondary metabolite with potent antibacterial activity, occurring specifically in tulip anthers. It has a role as a plant metabolite, an antibacterial agent and an antifungal agent. It is a 6-O-acyl-D-glucose and an enoate ester. It derives from a D-glucopyranose.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)OP(=O)(O)O)O</smiles> is an aldooctose phosphate that is the 5-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6R,9R)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)OC)c(OC)c1</smiles> is gustastatin. It has the role of metabolite. It is also related to or classified as carbonyl compound.
The molecule <smiles>C(CC(=O)N)[C@H](C(=O)O)[NH3+]</smiles> is an optically active form of glutaminium having D-configuration. It is a conjugate acid of a D-glutamine. It is an enantiomer of a L-glutaminium.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of 5(S),11(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),11(R)-DiHETE.
The molecule <smiles>C1=CC=CC=2SC(=[N+](C12)C)/C=C/3\C=C(N(C4=CC=CC=C34)C=5C=CC=CC5)N(CCCN(C)C)CCC</smiles> is A benzothiazolium ion resulting from the methylation of the nitrogen of the benzothiazole group of N-[4-(1,3-benzothiazol-2-ylmethylene)-1-phenyl-1,4-dihydroquinolin-2-yl]-N',N'-dimethyl-N-propylpropane-1,3-diamine. A cationic unsymmetrical cyanine dye that binds to double-stranded DNA and is used as a nucleic acid stain in molecular biology. It has the role of fluorescent dye.  It is also related to or classified as tertiary amine . It is also related to or classified as quinolines, cyanine dye, benzothiazolium ion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 38:6 in which the acyl groups at C-1 and C-2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>S1[C@@]2(CC(=O)N[C@@H](C=3SC=C(N3)C=C(C=CC(C[C@@H]1[C@](O)(C)CC2)=C)CCC)C)CC(=O)O</smiles> is Weishanmycin A. It is also related to or classified as organosulfur heterocyclic compound, organic heteromonocyclic ring.
The molecule <smiles>COc1cc(C)c2c(c1)oc1cc(OC)cc(O)c1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, a methyl group at position 8 and methoxy groups at positions 3 and 6. It has been isolated from the bark of Cupania cinerea. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, xanthones.
The molecule <smiles>C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5</smiles> is an N-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups. A calcium channel blocker and serotonin (5-HT2) receptor antagonist used in the treatment of migraine. It has a role as a calcium channel blocker, a serotonergic antagonist and a vasodilator agent. It is a N-alkylpiperazine, a dioxolane and a cyclic ketal.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of salicyluric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric acid.
The molecule <smiles>O=C1C2=C(O[C@@H]3O[C@@H]([C@@H](OC)[C@@H]([C@H]3O)O)CO)C=C(OC)C=C2C(=O)C4=C1CO[C@H](C4)C</smiles> is (3S)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>NO</smiles> is the simplest hydroxylamine, consisting of ammonia bearing a hydroxy substituent. It is an intermediate in the biological nitrification by microbes like bacteria. It has a role as a nitric oxide donor, an EC 1.1.3.13 (alcohol oxidase) inhibitor, a nucleophilic reagent, an EC 4.2.1.22 (cystathionine beta-synthase) inhibitor, an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor, a bacterial xenobiotic metabolite and an algal metabolite. It is a conjugate acid of a hydroxyazanide and an aminooxidanide. It derives from a hydride of an ammonia.
The molecule <smiles>[H][C@@]1(C[C@H](O)[C@@](C)(O)C=C1)[C@@H](C)CCC=C(C)C</smiles> is 2,3-Dihydroxybisabola-4,10-diene. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C1C2CC(=O)N2C(C1SCCN)C(=O)O</smiles> is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring an additional (2-aminoethyl)sulfanyl substituent at position 3. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is a beta-lactam, an aliphatic sulfide, a monocarboxylic acid, an organic heterobicyclic compound and a primary amino compound.
The molecule <smiles>C([C@@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O</smiles> is the 5-O-phospho derivative of L-xylulose. It has a role as an Escherichia coli metabolite. It derives from a L-xylulose. It is a conjugate acid of a L-xylulose 5-phosphate(2-). It is an enantiomer of a D-xylulose 5-phosphate.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[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](O)[C@H](O)[C@@H]1O</smiles> is A branched amino decasaccharide 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 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man group, while the GlcNAc residue at the reducing end is substituted at positions 3 and 6 by alpha-L-Fuc residues. It is also related to or classified as glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@@H]1C)C)OC)C</smiles> is 2-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CCC=C(C)C)C1CC=C(C)C(O)C1O</smiles> is 1,2-Dihydroxybisabola-3,10-diene. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC1=C(C(=C(C(=C1Cl)O)C/C=C(\\C)/CC/C=C(\\C)/[C@@H]2C[C@@H](C(O2)(C)C)O)O)C=O</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a {(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl} group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by various filamentous fungi, including Acremonium egyptiacum. It is a dihydroxybenzaldehyde, a member of resorcinols, a member of monochlorobenzenes, an olefinic compound, a monohydroxytetrahydrofuran, a meroterpenoid and a sesquiterpenoid. It is a conjugate acid of an ascofuranol(1-).
The molecule <smiles>Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O</smiles> is A fluorescent dye of absorption wavelength 555 nm and emission wavelength 565 nm, derived from a 3,6-diaminoxanthene-4,5-disulfate. It has the role of fluorochrome. It is also related to or classified as xanthenes.
The molecule <smiles>CC(CCCCCCCCCCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 13-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 13-hydroxytetradecanoic acid.
The molecule <smiles>NC(C([O-])=O)C(=O)COP([O-])([O-])=O</smiles> is trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCC1=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3/C(=C\\OC)/C(=O)OC)OC1=O)C</smiles> is a member of the class of coumarins that is the methyl ester of (2E)-2-(2-{[(3-butyl-4-methyl-2-oxochromen-7-yl)oxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of coumarins, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
The molecule <smiles>[H][C@@]12CCC(=C)[C@@]3([H])CC(C)(C)[C@]3([H])CC[C@@]1(C)O2</smiles> is caryophyllene oxide. It has the role of metabolite. It is also related to or classified as epoxide .
The molecule <smiles>C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N</smiles> is a triazolopyrazine that exhibits hypoglycemic activity. It has a role as a serine proteinase inhibitor, a hypoglycemic agent, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor, an environmental contaminant and a xenobiotic. It is a triazolopyrazine and a trifluorobenzene.
The molecule <smiles>COC1CN(C1)C2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-methoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CCCCCC/C=C\\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z)-icosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z)-icosadienoyl-CoA.
The molecule <smiles>[C@H](OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O</smiles> is A diester obtained by formal condensation of the carboxy groups of glutaric acid with the hydroxy groups of (S)-1,2-di-O-dodecanylglycerol and 7-hydroxy-6-methylphenoxazin-3-one. Its functional parent is glutaric acid.  It is also related to or classified as diester . It is also related to or classified as phenoxazine, ether lipid.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)O[C@]4(C)CC[C@@]5(C)C(C)(C)CCC[C@]5(C)[C@@]4([H])CC[C@]3([H])[C@@]1(C)CCC(=O)OC2(C)C</smiles> is cupacinoxepin, (rel)-. It has the role of metabolite. It is also related to or classified as lactone .
The molecule <smiles>C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an octadecane. It is a conjugate acid of an octadecanedioate and an octadecanedioic acid anion.
The molecule <smiles>CCCCCC=O</smiles> is a saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has a role as a human urinary metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a hydride of a hexane.
The molecule <smiles>C1(N=CCC1)(C)C</smiles> is A member of the class of pyrrolines that is 1-pyrroline in which the two hydrogens at position 5 are replaced by methyl groups. It has the role of spin trapping reagent. It is also related to or classified as pyrroline .
The molecule <smiles>Clc1ccc2NC(=O)C3(OCCS3)c2c1</smiles> is A monothioketal formed from 5-chloro-1H-indole-2,3-dione. It has been studied for its anticonvulsant properties. It has the role of anticonvulsant. It is also related to or classified as monothioketal, oxathiolane.
The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is 6'-de-O-acetylcupacinoside. It has the role of metabolite. It is also related to or classified as diterpene glycoside.