mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. Major species at pH 7.3. It is an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0) and an inositol phosphomannosylinositol-1-phosphodihydroceramide(2-).
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylgalactose consisting of alpha-D-mannopyranose and beta-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is alpha-D-mannose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>N[C@H](CCCC(O)=O)C(O)=O</smiles> is an optically active form of 2-aminoadipic acid having D-configuration. It has the role of metabolite. It is also related to or classified as 2-aminoadipic acid .
The molecule <smiles>CC1=CC=C(O1)C2=CSC3=C2C(=O)N(C(=N3)C)N4C=CC=C4</smiles> is 2-methyl-5-(5-methyl-2-furanyl)-3-(1-pyrrolyl)-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O=C(OCC1CCN(C)C1C=2C=NC=CC2)CCC(=O)NCC</smiles> is an N-alkylpyrrolidine that is 1-methylpyrrolidine substituted by pyridin-3-yl and {[4-(ethylamino)-4-oxobutanoyl]oxy}methyl groups at positions 2 and 3, respectively. It is also related to or classified as secondary carboxamide .  It is also related to or classified as carboxylic ester . It is also related to or classified as pyridines, N-alkylpyrrolidine.
The molecule <smiles>C=C(C(=O)O)OC1=CC=CC(=C1)C(=O)O</smiles> is a dicarboxylic acid that is benzoic acid in which the hydrogen at position 3 is replaced by a (1-carboxyvinyl)oxy group. It is a member of benzoic acids, a dicarboxylic acid, an aromatic ether and an enol ether. It derives from an acrylic acid. It is a conjugate acid of a 3-[(1-carboxylatovinyl)oxy]benzoate(2-).
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid obtained by protonation of the amino group of sphinganine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a sphinganine.
The molecule <smiles>C(C(O)=O)CCCCCCCCC/C=C\C</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F</smiles> is a morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. It has a role as an antidepressant, an antiemetic, a peripheral nervous system drug, a neurokinin-1 receptor antagonist and a substance P receptor antagonist. It is a member of triazoles, a member of morpholines, a cyclic acetal and a member of (trifluoromethyl)benzenes.
The molecule <smiles>[18F]</smiles> is the radioactive isotope of fluorine with relative atomic mass 18.000938. The longest-lived fluorine radionuclide with half-life of 109.77 min. It is also related to or classified as fluorine atom .
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-beta-D-galactopyranose residue and a 2-acetamido-2-deoxy-D-galactopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is N-acetyl-D-galactosamine. Its functional parent is N-acetyl-beta-D-galactosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylgalactose derivative.
The molecule <smiles>C[C@@H](C(=O)O)NC</smiles> is a methyl-L-alanine in which one of the the amino hydrogen of L-alanine is replaced by a methyl group. It is a tautomer of a N-methyl-L-alanine zwitterion.
The molecule <smiles>CC(C)(/C=N/O)SC</smiles> is the oxime resulting from the formal condensation of 2-methyl-2-(methylsulfanyl)propanal with hydroxylamine. Addition of the oxime group to methyl isocyanate forms the final step in the synthesis of the systemic insecticide aldicarb. It is an aliphatic aldoxime and a methyl sulfide.
The molecule <smiles>CCCCCC/C=C\CCCCC(O)=O</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,7R)-7-hydroxyoct-2-enoic acid. It is a conjugate acid of an ascr#13(1-).
The molecule <smiles>COc1c(C)c(O)cc2C(=O)NCc12</smiles> is A member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it is poisonous to Russian knapweed (Acroptilon repens). It has the role of mycotoxin.  It is also related to or classified as phenols . It is also related to or classified as isoindoles.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>NC(CCCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of 2-aminoadipic acid. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CC(C)/C=C/CCCCC(=O)OCC1=CC(=C(C=C1)O)OC</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of (6E)-8-methylnon-6-enoic acid with the benzylic hydroxy group of vanillyl alcohol. A non-pungent analogue of capsaicin with a similar biological profile. It has a role as a plant metabolite, a hypoglycemic agent, an anti-allergic agent, an antioxidant, an angiogenesis inhibitor, an anti-inflammatory agent and a capsaicin receptor agonist. It is a carboxylic ester, a monomethoxybenzene and a member of phenols. It derives from a vanillyl alcohol.
The molecule <smiles>CC(C)CNC(=O)/C=C/CCCCC1=CC2=C(C=C1)OCO2</smiles> is an enamide that is (2E)-N-isobutylhept-2-enamide which is substituted at position 7 by a 3,4-methylenedioxyphenyl group. A natural product found in Piper sarmentosum. It has a role as a metabolite, an apoptosis inducer and a plant metabolite. It is an alkaloid, a member of benzodioxoles, an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)([O-])[O-])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate.
The molecule <smiles>C(C(O)=O)CC/C=C\C/C=C\CCCCCCCCCCC</smiles> is an unsaturated fatty acid with 20 carbons and two double bonds (in the n-12 and n-15 position) detected in vernix caseosa. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4</smiles> is a triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position. It has a role as a sedative, an anxiolytic drug, an anticonvulsant and an antidepressant.
The molecule <smiles>ClC([C@H](O)CC1=CC2=C(NC(=C2/C=C/3\NC(=O)[C@H](C)NC3=O)C(C=C)(C)C)C=C1)(C)C</smiles> is Variecolorin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is zwitterionic form of L-serine phosphoethanolamine having anionic phosphate and carboxy groups and both amino groups protonated; major species at pH 7.3. It is a tautomer of a L-serine phosphoethanolamine.
The molecule <smiles>C(C(O)=O)CCCCC/C=C\CCCCC/C=C\CC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1N2CN3CN1CN(C2)C3</smiles> is a polycyclic cage that is adamantane in which the carbon atoms at positions 1, 3, 5 and 7 are replaced by nitrogen atoms. It has a role as an antibacterial drug. It is a polycyclic cage, a polyazaalkane and a tetramine.
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=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl glycoside consisting of two alpha-D-galactopyranose residues joined by a (1->1) glycosidic bond.  It is also related to or classified as alpha-D-galactoside . It is also related to or classified as glycosyl glycoside.
The molecule <smiles>CC1=NC=C(N=C1)C(=O)NC2=NN=C(S2)SCC3=C(C=CC=C3Cl)Cl</smiles> is N-[5-[(2,6-dichlorophenyl)methylthio]-1,3,4-thiadiazol-2-yl]-5-methyl-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>[H]C1(C=2C=NC=CC2)N(C)CCC1COC(=O)CCC(=O)NCC</smiles> is A [1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate that has (2R,3R)-configuration. It is also related to or classified as [1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate .
The molecule <smiles>O=C1O[C@@H](C(=O)N(CC(=O)NC2=C(C(NC3=C1C=CC=C3)=O)C=CC=C2)CC)CC4=CC=CC=C4</smiles> is Clavatustide A. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a steroid glucosiduronic acid and a 4-hydroxy steroid. It derives from a 4-hydroxyestrone. It is a conjugate acid of a 4-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C(C(O)=O)CCC/C=C\CCCCC/C=C\CC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C[C@@H](C(=O)[O-])N)CC(=O)[O-]</smiles> is an oxo dicarboxylate. It derives from an adipate(2-). It is a conjugate base of a L-2-aminoadipate(1-) and a L-2-aminoadipic acid.
The molecule <smiles>CCCC(=O)CC([O-])=O</smiles> is 3-oxohexanoate. Its functional parent is hexanoate. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>CCOC1=C(C=C(C(=C1)Br)C=C2C(=O)N(C(=S)N2CC(=O)OC)C)OC</smiles> is 2-[5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylidene-1-imidazolidinyl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CC\C=C\CCCCCCCCCC(O)=O</smiles> is the trans-isomer of tetradec-11-enoic acid. It is also related to or classified as 11-tetradecenoic acid .
The molecule <smiles>COC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a pentahydroxyflavanone that is (+)-taxifolin substituted by a methoxy group at position 6. It has a role as a plant metabolite. It is a member of dihydroflavonols, a member of 3'-hydroxyflavanones, a pentahydroxyflavanone, a monomethoxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin.
The molecule <smiles>C(C(O)=O)CCCCCCC/C=C\C/C=C\CCCCCC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)[C@H]1C(=O)NC(=C)C(=O)N1</smiles> is a 2,5-diketopiperazine where the substituents are methylidene and (S)-isopropyl at positions 3 and 6 respectively. It has a role as a metabolite.
The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O</smiles> is (2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN1CCC[C@H]1C2=CN=CC=C2</smiles> is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. It has a role as a phytogenic insecticide, a teratogenic agent, a neurotoxin, an anxiolytic drug, a nicotinic acetylcholine receptor agonist, a biomarker, an immunomodulator, a mitogen, a peripheral nervous system drug, a psychotropic drug, a plant metabolite and a xenobiotic. It is a conjugate base of a (S)-nicotinium(1+). It is an enantiomer of a (R)-nicotine.
The molecule <smiles>C(C(O)=O)CC/C=C\C/C=C\CCCCC/C=C\CC</smiles> is an unsaturated fatty acid found in vernix caseosa. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC2=C(C(=C1)NS(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N)NC=C2Cl</smiles> is a chloroindole that is 3-chloro-1H-indole substituted by a [(4-sulfamoylphenyl)sulfonyl]nitrilo group at position 7. It is a carbonic anhydrase inhbitor and a potential anti-cancer agent currently in clinical development. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor and an antineoplastic agent. It is a chloroindole, a sulfonamide and an organochlorine compound.
The molecule <smiles>CC=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 tetraanion of but-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(O[C@@H]4[C@H](O[C@@H](N5C6=C(C(N)=NC=N6)N=C5)[C@@H]4O)COP(O[C@@H]7[C@H](O[C@@H](N8C9=C(C(=O)NC(=N9)N)N=C8)[C@@H]7O)CO)([O-])=O)(=O)[O-]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as oligonucleotide . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1C(=NN(C1=O)C2=CC=CC=C2)NC(=O)C(F)(F)F</smiles> is 2,2,2-trifluoro-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as trifluoroacetamide, pyrazoles.
The molecule <smiles>C[C@@H](N[C@@H](C)C(O)=O)C(O)=O</smiles> is meso-2,2'-iminodipropanoic acid. It is a conjugate acid of meso-2,2'-iminodipropanoate. It is also related to or classified as 2,2'-iminodipropanoic acid .
The molecule <smiles>CC(C)C1=C[C@@H]([C@@](CC1)(C)C=C)C(=C)C</smiles> is a sesquiterpene that is cyclohexene that is substituted at positions 1, 3, 4, and 4 by isopropyl, isopropenyl, methyl, and vinyl groups, respectively (the R,R stereoisomer). It has a role as an apoptosis inducer and a plant metabolite. It is a monocyclic hydrocarbon, a cyclic olefin and a sesquiterpene.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4(CCCCC4)O)O</smiles> is tetraanion of (1-hydroxycyclohexyl)acetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (1-hydroxycyclohexyl)acetyl-CoA.
The molecule <smiles>C=1C=C(C=CC1C(N[C@H](CCC(N[C@H](CCC(=O)O)C(N[C@@H](CCC(=O)O)C(N[C@H](CCC(=O)O)C(N[C@@H](CCC(=O)O)C(=O)O)=O)=O)=O)=O)C(=O)O)=O)N(C[C@H]2CNC3=C(C(NC(N)=N3)O)N2)C(=O)[H]</smiles> is A tetrahydrofolyl glutamate consisting of a 10-formyltetrahydrofolyl group linked via an amide bond to a gamma-glutamyl chain of 5 residues. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN(CCC[C@@H](C(=O)O)N)C(=N)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at N(5)-position. It is a non-proteinogenic L-alpha-amino acid, a member of guanidines and a L-arginine derivative.
The molecule <smiles>CC(=O)C=C</smiles> is A methyl ketone that is  butan-2-one with an unsaturation at position 3. Its functional parent is butan-2-one. Its functional parent is but-1-ene. It is also related to or classified as enone . It is also related to or classified as methyl ketone.
The molecule <smiles>C1(C2=CC=CC=C2O)=CC=CC(=C1O)O</smiles> is biphenyl-2,2',3-triol. It has the role of mouse metabolite. It is also related to or classified as hydroxybiphenyls . It is also related to or classified as catechols .
The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O</smiles> is a tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' respectively. It is a tetrahydroxyflavanone and a member of 3'-hydroxyflavanones.
The molecule <smiles>CN(C)CCC1=CC=CC=C1\N=N/C1=CC=C(O)C(O)=C1</smiles> is the cis isomer of azodopa. It is also related to or classified as azodopa .
The molecule <smiles>CC[C@H]([C@H](C)C(=O)O)O</smiles> is a diketide with a pentanoic acid structure substituted at the alpha and beta positions by methyl and hydroxy groups respectively. It is a diketide, a 3-hydroxy monocarboxylic acid and a hydroxy fatty acid.
The molecule <smiles>[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccccc12</smiles> is 8-epi-Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (R configuration). A diasteroisomer of cinchonine, it occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has the role of metabolite. It is also related to or classified as (8xi)-cinchonan-9-ol . It is also related to or classified as cinchona alkaloid.
The molecule <smiles>[19F]</smiles> is the stable isotope of fluorine with relative atomic mass 18.998403 and nuclear spin (1)/2. It is also related to or classified as fluorine atom .
The molecule <smiles>C[C@H](CCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (2E)-non-2-enoic acid in which the hydrogen at the 8 pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4C(=O)O)O)O)O)O)O)O)O)C(=O)O)O)O</smiles> is a tetraisaccharide in which four alpha-D-galactopyranuronic acid units are joined via (1->4)-linkages. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid and a tetrasaccharide.
The molecule <smiles>CN(C)CCC1=CC=CC=C1\N=N\C1=CC=C(O)C(O)=C1</smiles> is the trans isomer of azodopa. It is also related to or classified as azodopa .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O</smiles> is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 6'-sulfate; major species at pH 7.3. It derives from a chondroitin D-glucuronate anion. It is a conjugate base of a chondroitin 6'-sulfate.
The molecule <smiles>CC(O)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 an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxybutanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>NCCC(=O)C1=CC=CC(O)=C1N</smiles> is A hydroxykynurenamine that is kynurenamine carrying a hydroxy group at position 3. It is a metabolite of tryptophan that exhibits antiinflammatory and immunomodulatory properties. It has the role of immunomodulator. It has the role of anti-inflammatory agent. It has the role of human metabolite.  It is also related to or classified as phenols . It is also related to or classified as hydroxykynurenamine.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)N</smiles> is a 12 amino acid oligopeptide fragment of apelin-13 lacking the terminal L-phenylalanine residue. It has a role as a human metabolite, a neuroprotective agent, a human blood serum metabolite and a biomarker. It is a conjugate base of an apelin-12(3+).
The molecule <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)C4CC4</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with cyclopropanecarboxylic acid. It is a fentanyl analog associated with numerous overdose deaths. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It is also related to or classified as anilide .  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as cyclopropylcarboxamide . It is also related to or classified as piperidines, tertiary amino compound.
The molecule <smiles>CC(C)(CC(=O)O)CC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is glutaric acid substituted by two methyl groups at the C-3 position. It has a role as a metabolite. It derives from a glutaric acid.
The molecule <smiles>C[NH2+]C[C@@H](C1=CC(=C(C=C1)O)O)O</smiles> is an organic cation that is the conjugate acid of (R)-adrenaline, obtained by protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-adrenaline.