mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(O)C(=O)[C@@H](O)[C@H](O)CO</smiles> is the D-enantiomer of xylulose. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as xylulose .
The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C(C4=C(C=C13)C(=C(C(=C4O)C(=O)N)O)O)O)O)O</smiles> is a member of the class of pretetramides that is 6-methyltetracene-2-carboxamide carrying six hydroxy substituents at positions 1, 3, 4, 10, 11 and 12. It has a role as a bacterial metabolite. It is a conjugate acid of a 4-hydroxy-6-methylpretetramide(1-).
The molecule <smiles>N[C@H]1CCCCNC1=O</smiles> is A 2-aminohexano-6-lactam derived from L-lysine. It is also related to or classified as 2-aminohexano-6-lactam . It is also related to or classified as L-lysine derivative.
The molecule <smiles>[H][C@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23</smiles> is R-(-)-actinodaphnine. It has the role of metabolite. It is also related to or classified as aporphine alkaloid.
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](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-galactosamine residue (at the reducing end) in a linear sequence. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>N[C@@H](Cc1cncn1P(O)(O)=O)C(O)=O</smiles> is A histidine derivative in which L-histidine has been phosphorylated on the pros N atom. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-histidine derivative.
The molecule <smiles>CCCCCCCCCCCCCC(CC(=O)[O-])O</smiles> is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from a hexadecanoate. It is a conjugate base of a 3-hydroxypalmitic acid.
The molecule <smiles>C([C@@H](N)CCC)(=O)O</smiles> is A 2-aminopentanoic acid that has S-configuration. It has the role of hypoglycemic agent. It has the role of neuroprotective agent. It has the role of bacterial metabolite. It is also related to or classified as 2-aminopentanoic acid .
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)/C=C/CCC(=O)O</smiles> is an O-acylcarnitine having (2E)-hexenedioyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=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 multi-methyl-branched fatty acyl-CoA that is the S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A. Its functional parent is coenzyme A. It is a conjugate acid of 4,8,12-trimethyltridecanoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as multi-methyl-branched fatty acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an optically active form of 1,2-distearoylphosphatidylethanolamine having (S)-configuration. It is also related to or classified as 1,2-distearoylphosphatidylethanolamine .
The molecule <smiles>[H][C@]12Cc3ccccc3-c3c(OC)c(O)cc(CCN1)c23</smiles> is R-(-)-asimilobine. It has the role of metabolite. It is also related to or classified as aporphine alkaloid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP(O)(O)=O</smiles> is A prenylglycerol phosphate that consists of 1-phosphoglycerol having a heptaprenyl group attached at position 3. It is a conjugate acid of 3-heptaprenyl-sn-glycero-1-phosphate(2-). It is also related to or classified as prenylglycerol phosphate.
The molecule <smiles>C1=C(C(C=C(C1Cl)Cl)Cl)Cl</smiles> is a chloroolefin that is cyclohexa-1,4-diene substituted by chloro groups at positions 1, 3, 4 and 6. It is a chloroolefin and a cyclohexadiene. It derives from a hydride of a cyclohexa-1,4-diene.
The molecule <smiles>CC1=C(C(=NC(=N1)NCCC[C@@H](C(=O)O)N)C)O</smiles> is a member of the class of hydroxypyrimidines obtained by cyclocondensation of L-arginine and methylglyoxal; a methyl glyoxal-derived advanced glycation end-product (AGE) in familial amyloidotic polyneuropathy and human cancers. It has a role as an epitope. It is a L-arginine derivative, a hydroxypyrimidine and a non-proteinogenic alpha-amino acid.
The molecule <smiles>C/C=C(\\C)/C1=CC(=C(C(=O)O1)C)O</smiles> is a member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, hydroxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. It is a member of nectriapyrones and an organic hydroxy compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as eicosanoyl. It is a conjugate base of a N-icosanoylsphingosine 1-phosphate.
The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3-c3c(O)c(OC)cc(CC[N+]1(C)C)c23</smiles> is S-(+)-N-methylcorydine. It has the role of metabolite. It is also related to or classified as aporphine alkaloid.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[N+](C)(C)C</smiles> is an acyl-CoA oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of (E)-4-(trimethylammonio)but-2-enoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide composed of L-glutamic acid, L-aspartic acid and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-aspartic acid and a L-isoleucine.
The molecule <smiles>C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CO</smiles> is a prenol phosphate comprising (2E)-4-hydroxy-3-methylbut-2-en-1-ol having an O-diphosphate substituent. It has a role as an epitope, a phosphoantigen and an Escherichia coli metabolite. It is a conjugate acid of a (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-).
The molecule <smiles>[H]C(C[N+](C)(C)C)=CC(O)=O</smiles> is 4-(trimethylammonio)but-2-enoic acid. It is a conjugate acid of 4-(trimethylammonio)but-2-enoate. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CCCC[C@H](N)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid comprising hexanoic acid carrying an amino group at C-2. It does not occur naturally. It is a conjugate acid of L-2-aminohexanoate. It is also related to or classified as 2-aminohexanoic acid . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H][C@@]12Cc3cc(OC)c(O)cc3C[N@+]1(C)CCc1cc(OC)c(OC)cc21</smiles> is (7S,14S)-(-)-7-Methyl-10-O-demethylxylopinine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 3-position. It is also related to or classified as D-Galp-(1->3)-D-GalpNAc . It is also related to or classified as amino disaccharide.
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 3-dehydro-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>O(C=1C(OC)=CC=CC1O)C</smiles> is 2,3-dimethoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC(=C(C=C1CC[NH3+])O)O</smiles> is an ammonium ion that is the conjugate acid of dopamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a dopamine.
The molecule <smiles>O1C(C=CC2=C1C=3C(N(C2=O)COC(=O)C)=CC=CC3)(C)C</smiles> is N-Acetoxymethylflindersine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C</smiles> is a member of the class of morpholines that is cis-2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a racemic 2-methyl-3-[p-(2-methylbutan-2-yl)phenyl]propyl group. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used (generally as its hydrochloride salt) for the topical treatment of fungal nail and skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a tertiary amino compound and a morpholine antifungal drug. It is a conjugate acid of an amorolfine(1+).
The molecule <smiles>COc1cc2CC[N+](C)=Cc2cc1O</smiles> is Pycnarrhine. It has the role of metabolite. It is also related to or classified as hydroxyquinoline.
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](O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 4-position. It is also related to or classified as amino disaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is A phosphosphingolipid that is C20 phytosphingosine bearing a phospho group at position 1. Its functional parent is C20 phytosphingosine. It is a conjugate acid of C20 phytosphingosine 1-phosphate(1-). It is also related to or classified as sphingoid 1-phosphate .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z)-docosatetraenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA(4-).
The molecule <smiles>C[C@H]([NH3+])C[C@H]([NH3+])CC([O-])=O</smiles> is conjugate acid of (3S,5S)-3,5-diaminohexanoic acid. It is a conjugate acid of (3S,5S)-3,5-diaminohexanoic acid. It is also related to or classified as amino-acid cation.
The molecule <smiles>C[C@H](N)CC(=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 3-aminobutyryl-CoA having that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid. It is a conjugate acid of L-3-aminobutanoyl-CoA(3-). It is also related to or classified as 3-aminobutyryl-CoA .
The molecule <smiles>CCCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a pentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
The molecule <smiles>COc1cc(O)cc(c1)-c1ccccc1</smiles> is 3-hydroxy-5-methoxybiphenyl. It has the role of metabolite. It is also related to or classified as biphenyls.
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]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> is an amino trisaccharide comprising an N-acetyl beta-D-galactosaminyl residue flanked by two D-galactopyranose residues (one at the reducing end). It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 8,9-EET. It is a conjugate acid of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-).
The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a steroid acid anion that is the conjugate base of (25R)-Delta(7)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25R)-Delta(7)-dafachronic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is the phosphosphingolipid that is the phosphate ester of C20 sphinganine. Its functional parent is C20 sphinganine. It is a conjugate acid of C20 sphinganine 1-phosphate(1-). It is also related to or classified as sphingoid 1-phosphate .
The molecule <smiles>C\C=C1C(C)C(=O)NC\1=C/C1=N/C(=C\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C</smiles> is dicarboxylate anion of (3Z)-phycocyanobilin. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2OC)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-O-methyl-beta-D-galactopyranosyl and 2-acetamidoD-glucopyranosyl residues linked in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide.
The molecule <smiles>O(C=1C(OC)=C(O)C=CC1O)C</smiles> is 2,3-dimethoxybenzene-1,4-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>COc1cc(O)cc(c1)-c1ccccc1O</smiles> is 2',3-dihydroxy-5-methoxybiphenyl. It has the role of metabolite. It is also related to or classified as hydroxybiphenyls .
The molecule <smiles>[H][C@@]1(O)C[C@]2([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]2([H])O[C@@]1([H])CC(C)=O</smiles> is A polycyclic ether comprising a central oxepine ring flanked by two fused tetrahydropyran rings together with a spiro-fused tetrahydrofuran ring. Corresponds to the JKLM ring fragment and epitope of ciguatoxin. It has the role of epitope. It is also related to or classified as polycyclic ether.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O</smiles> is A dihydroceramide in which the ceramide acyl group is specified as acetyl. It is also related to or classified as N-acylsphinganine .
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 a role as a neurotransmitter agent, an environmental contaminant and a xenobiotic. It is an organosulfonic acid and a member of acetamides.
The molecule <smiles>O=[Zr].Cl.Cl</smiles> is a zirconium coordination entity consisting of zirconium(IV) bound to oxygen via a double bond and to two chlorines.
The molecule <smiles>O(C1=CC(O)=C(C(O)=C1)C)C</smiles> is 5-methoxy-2-methylbenzene-1,3-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=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 42:6 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an icosanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>COc1cc(O)cc(c1)-c1ccccc1OC</smiles> is 3-hydroxy-2',5-dimethoxybiphenyl. It has the role of metabolite. It is also related to or classified as biphenyls.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A 6-O-acyl-D-glucose where the acyl group is 3-hydroxy-2-tetradecyldotriacontanoyl. Its functional parent is D-glucopyranose. It is also related to or classified as 6-O-acyl-D-glucose.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)C(N)CO</smiles> is an aminodiol that is icosane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2. Its functional parent is icosane.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>[Ga]</smiles> is a metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq.
The molecule <smiles>C1=CN=C(N1)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-2-yl group. It has a role as a metabolite. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid.
The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)O)NC</smiles> is A N-methyl-L-alpha-amino acid  that is the N(alpha)-methyl derivative of L-tryptophan. It has the role of Escherichia coli metabolite. It is also related to or classified as N-methyl-L-alpha-amino acid, L-tryptophan derivative.
The molecule <smiles>[H]C(Cl)=CC(O)(CC)C#C</smiles> is propargyl alcohol in which the methylene hydrogens are substituted by ethyl and 2-chlorovinyl groups. A hypnotic and sedative, it is used for treatment of insomnia in some cases where an intolerance or allergy to more commonly used drugs exists. It has the role of sedative. It is also related to or classified as tertiary alcohol . It is also related to or classified as organochlorine compound .  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as enyne.
The molecule <smiles>COc1cccc2c1oc1c(OC)c(OC)c3OCOc3c21</smiles> is 1,2-Methylenedioxy-3,4,6-trimethoxydibenzofuran. It has the role of metabolite. It is also related to or classified as dibenzofurans.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O</smiles> is A forty-six membered mycolic acid consisting of 3-hydroxydotriacontanoic acid having a tetradecyl group at the 2-position.  It is also related to or classified as 3-hydroxy fatty acid . It is also related to or classified as mycolic acid.
The molecule <smiles>Oc1ccc2=C3C=CC(=O)C4=C(O)C=CC(C34)C3=c2c1C(=O)C=C3</smiles> is A perylene that consists of dihydroxyperylene-3,9-dione bering hydroxy groups at positions 4 and 10. It is also related to or classified as diketone . It is also related to or classified as perylenes.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C</smiles> is a trihydroxyflavanone having a structure of naringenin prenylated at C-6. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
The molecule <smiles>[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I</smiles> is the sodium salt of a benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, often as a mixture with the meglumine salt, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has the role of radioopaque medium. It is also related to or classified as organoiodine compound . It is also related to or classified as organic sodium salt.
The molecule <smiles>CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=N5)[O-])C(=O)OCC6=C(OC(=O)O6)C</smiles> is an organic anion obtained by deprotonation of the oxadiazolone ring of azilsartan medoxomil. It is a conjugate base of an azilsartan medoxomil.
The molecule <smiles>CC(=O)CC1=CC2=CC(=CC(=C2C(=O)O1)O)O</smiles> is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2-oxopropyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a hexaketide, a member of isocoumarins, a methyl ketone and a member of phenols.
The molecule <smiles>COc1ccc(OC)c2c1oc1c(OC)c(OC)c(O)cc21</smiles> is 2-Hydroxy-3,4,6,9-tetramethoxydibenzofuran. It has the role of metabolite. It is also related to or classified as dibenzofurans.
The molecule <smiles>CC(C)(C)NC[C@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12</smiles> is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is also related to or classified as triol, aromatic ether, secondary amino compound.
The molecule <smiles>Oc1ccc(O)c(c1)C(=O)NCCCCNCCCNC(=O)c1cc(O)ccc1O</smiles> is A member of the class of  benzamides obtained by formal condensation of the two primary amino groups of spemidine with the carboxy groups from two molecules of 2,5-dihydroxybenzoic acid. It has the role of antibacterial agent. Its functional parent is spermidine. Its functional parent is 2,5-dihydroxybenzoic acid.  It is also related to or classified as hydroquinones . It is also related to or classified as benzamides.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid. It is a conjugate acid of henicosanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>CC[C@H](C)/C=C(\\C)/C=C/C1=CC2=CC3=C(C(=O)O[C@]3([C@@H](C2=CO1)O)C)C(=O)C</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 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 and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone and an organic heterotricyclic compound.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-]</smiles> is a phenolate anion obtained from 2,4-dinitrophenol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 2,4-dinitrophenol.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(O)=O</smiles> is A 20-carbon, methyl-branched hydroxy fatty acid and intermediate in phytanic acid degradation; accumulates in patients with peroxisimal disorders. Its functional parent is hexadecanoic acid. Its functional parent is hexadecanoate. It is a conjugate acid of (2S)-2-hydroxyphytanate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as long-chain fatty acid . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid . It is also related to or classified as isoprenoid .
The molecule <smiles>COc1cccc2oc3c(OC)c(OC)c(O)cc3c12</smiles> is 2-Hydroxy-3,4,9-trimethoxydibenzofuran. It has the role of metabolite. It is also related to or classified as dibenzofurans.
The molecule <smiles>CC(C)(C)NC[C@@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12</smiles> is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is also related to or classified as triol, aromatic ether, secondary amino compound.