mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1NC2(C(=O)OC2C1C)C(O)C(C)C</smiles> is Clasto-Lactacystin beta-lactone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z)-eicosatetraenoyl and (9Z,12Z)-octadecadienoyl respectively. It derives from an arachidonic acid and a linoleic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-36:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-36:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.
The molecule <smiles>CC/C=C/CC(=O)C</smiles> is a methyl ketone heptan-2-one carrying a double bond at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.
The molecule <smiles>c1ccc2c(c1)c1cccc3ccc4cccc2c4c13</smiles> is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC. It has the role of mutagen. It has the role of carcinogenic agent. It is also related to or classified as ortho- and peri-fused polycyclic arene.
The molecule <smiles>C(C(C(=O)[O-])O)OP(=O)([O-])[O-]</smiles> is trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is a 3-phosphoglycerate and a phosphoglycerate. It is a conjugate base of a 3-phosphoglycerate(2-) and a 3-phosphoglyceric acid.
The molecule <smiles>COc1c(ccc2Oc3c(O)cc(C)cc3C(O)C(OC(=O)c12)c1cc(C)cc(O)c1C(=O)c1c(O)ccc(CC=C(C)C)c1O)C(CC(C)C)OC(C)=O</smiles> is A dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has the role of antimicrobial agent. It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It has the role of Penicillium metabolite.  It is also related to or classified as lactone .   It is also related to or classified as acetate ester . It is also related to or classified as benzophenones, polyphenol, aromatic ether, dibenzodioxonine.
The molecule <smiles>OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-fructofuranose 6-phosphate; major species at pH 7.3. It has the role of fundamental metabolite. Its functional parent is D-fructofuranose. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C12=C(C(C(C(O)=O)=CN1C3=CC=C(C=C3)F)=O)C=C(F)C(=C2)N4CCN(CC4)C</smiles> is A quinolone that is pefloxacin in which the ethyl group at position 1 of the quinolone has been replaced by a p-fluorophenyl group. A broad-spectrum antibiotic effective against both Gram-positive and Gram-negative bacteria, it is used (usually as the monohydrochloride salt) for the treatment of bacterial infections in dogs. It has the role of Mycoplasma genitalium metabolite. It has the role of antibacterial drug.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as quinolone, monocarboxylic acid, N-alkylpiperazine, N-arylpiperazine, quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>S(C1=NNC(=N1)N)CC(=O)OC2C3(C(CCC4(C3C(=O)CC4)C(C)C(C(C2)(CC)C)O)C)C</smiles> is Azamulin. It is also related to or classified as carboxylic ester . It is also related to or classified as carbotricyclic compound, cyclic ketone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is 1-cyclohexyl-3-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#22 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#22 and a (3R)-3,13-dihydroxytridecanoic acid. It is a conjugate acid of a bhos#22(1-).
The molecule <smiles>Cn1c(N)ccnc1=O</smiles> is A pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 3 is substituted by a methyl group. It has the role of metabolite. Its functional parent is cytosine. It is also related to or classified as methylcytosine, pyrimidone, aminopyrimidine.
The molecule <smiles>O=C1C(=C(OC)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)C)C4=C(O)C5=C(OC(C)=CC5=O)C=6C4=CC(OC)=CC6OC</smiles> is Asperpyrone D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a beta-D-glucoside and a C-nitro compound. It derives from a 4-nitrophenol.
The molecule <smiles>CC(=C)C(=O)Oc1ccc(cc1)C(C)(C)c1ccc(OC(=O)C(C)=C)cc1</smiles> is A bisphenol that is bisphenol A condensed with two molecules of methacrylic acid. It has the role of metabolite. Its functional parent is methacrylic acid. Its functional parent is bisphenol A.  It is also related to or classified as enoate ester . It is also related to or classified as bisphenol.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A derivative having an  L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A. It is a conjugate acid of (heptosyl)2-(KDO)2-lipid A(6-).  It is also related to or classified as dodecanoate ester . It is also related to or classified as tetradecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)[C@H](CC(C)C)OC(C)=O</smiles> is A dibenzodioxocine that is the 1'-O-acetyl derivative of penicillide. It is isolated from Penicillium purpurogenum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has the role of antimicrobial agent. It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It has the role of Penicillium metabolite. Its functional parent is AS-186a. It is also related to or classified as lactone . It is also related to or classified as phenols .  It is also related to or classified as acetate ester . It is also related to or classified as aromatic ether, dibenzodioxocine.
The molecule <smiles>O=C1N(NC2=CC=CC=C2)C(=O)[C@](N1)(C3=CC=CC=C3)C</smiles> is Fenamidone Metabolite. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CCSCCC(=O)OCCOCCOCCOCCC(=O)NCCSCCCO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a glycopeptide that is the combined B- and T-cell epitope of Candida albicans cell wall beta1,2-mannotriose and the cell wall peptide Fba (derived from fructose-bisphosphate aldolase), the peptide moiety consisting of the amino acid sequence Tyr-Gly-Lys-Asp-Val-Lys-Asp-Leu-Phe-Asp-Tyr-Ala-Gln-Glu. It has a role as an epitope. It is a glycopeptide and an azide.
The molecule <smiles>CCCCCCCCCCCC(=O)C</smiles> is a methyl ketone that is tridecane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite and a flavouring agent. It derives from a hydride of a tridecane.
The molecule <smiles>CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)OC(=O)/C=C/C4=CC=C(C=C4)O)C)(C)C/C=C(/C)\\C=C</smiles> is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a cinnamate ester and a butyrate ester.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of the amino acid histidine. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a proteinogenic amino acid, a histidine and a L-alpha-amino acid. It is a conjugate base of a L-histidinium(1+). It is a conjugate acid of a L-histidinate(1-). It is an enantiomer of a D-histidine. It is a tautomer of a L-histidine zwitterion.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl-myristoyl)-lipid A; major species at pH 7.3. It is also related to or classified as lipid A oxoanion.
The molecule <smiles>C1=CC(=C(C=C1CO)O)C=O</smiles> is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the phenolic hydroxy group is substituted by a hydroxymethyl group. It is a member of benzaldehydes, a member of phenols and an aromatic primary alcohol. It derives from a salicylaldehyde.
The molecule <smiles>COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)[C@@H](O)CC(C)C</smiles> is A dibenzodioxocine that is 5H,7H-dibenzo[b,g][1,5]dioxocin-5-one substituted by a hydroxy group at position 11, a (1S)-1-hydroxy-3-methylbutyl group at position 3 and a methoxy and a methyl group at positions 4 and 9 respectively. It is isolated from the culture broth of Penicillium asperosporum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has the role of antimicrobial agent. It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as lactone . It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether, dibenzodioxocine.
The molecule <smiles>S1(=O)(=O)C(C(C(=O)[O-])C2C1CC2=O)(C)C.S1C(C(C(=O)[O-])N2C1C(NC(=O)C(N)C3=CC=CC=C3)C2=O)(C)C.[Na+].[Na+]</smiles> is Ampicillin Sodium Mixture With Sulbactam Sodium. It is also related to or classified as penicillin .
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C3=CC4=C(O3)C=CC(=C4)CCCO</smiles> is a member of the class of 1-benzofurans that is egonol in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a primary alcohol. It derives from an egonol. It derives from a hydride of a 1-benzofuran.
The molecule <smiles>O.O.[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\c1csc(N)n1)C(O)=O</smiles> is the dihydrate of ceftibuten. It is used as an orally administered treatment for urinary-tract and respiratory-tract infections. It has the role of antibacterial drug. It is also related to or classified as hydrate.
The molecule <smiles>[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\c1csc(N)n1)C(O)=O</smiles> is A third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. An orally-administered agent, ceftibuten is used as the dihydrate to treat urinary-tract and respiratory-tract infections. It has the role of antibacterial drug. It is also related to or classified as cephalosporin . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)[O-])OO</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine.
The molecule <smiles>CC(=O)OC/C=C/C1=CC(=C(C=C1)OC(=O)C)OC</smiles> is a phenyl acetate that is the diacetate derivative of coniferol. It is a monomethoxybenzene and a member of phenyl acetates. It derives from a coniferol.
The molecule <smiles>CCCCCC(C(CC=O)SCC(C(=O)NCC(=O)O)N)O</smiles> is a dipeptide that is cysteinylglycine in which the thiol hydrogen has been replaced by a 4-hydroxy-1-oxononan-3-yl group. It has a role as a Brassica napus metabolite. It is a dipeptide, a hydroxyaldehyde, an aliphatic sulfide and a secondary alcohol.
The molecule <smiles>[H]C(=O)CCCNC(=O)CC[C@H](N)C(O)=O</smiles> is an L-glutamine derivative that is L-glutamine in which a hydrogen attached to the amide nitrogen is replaced by a 4-oxobutyl group. It has the role of Escherichia coli metabolite. It is also related to or classified as aldehyde . It is also related to or classified as L-glutamine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O[C@@H]([C@H](O)C(O)=O)C(O)=O</smiles> is the D-enantiomer of tartaric acid. It has the role of Escherichia coli metabolite. It is a conjugate acid of D-tartrate(1-). It is also related to or classified as 2,3-dihydroxybutanedioic acid .
The molecule <smiles>CC1(C)Oc2c(O)cc(O)c3-c4oc5cc(O)cc(O)c5c(=O)c4CC1c23</smiles> is an extended flavonoid that is 5a,6-dihydro-5H,7H-[1]benzofuro[3,4-bc]xanthen-7-one substituted by hydroxy groups at positions 1, 3, 8 and 10 and geminal methyl groups at position 5. It is isolated from the tree barks of Artocarpus lanceifolius and exhibits cytotoxicity against human murine leukemia cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as polyphenol, organic heteropentacyclic compound, extended flavonoid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 4-chloro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl.Cl.O=C(NC1=CN(C)C(=C1)C(=O)NCCC(=N)N)C=2N(C=C(C2)NC(=O)CN=C(N)N)C</smiles> is Netropsin Dihydrochloride. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>Cc1c(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)[nH]c(=O)[nH]c1=O</smiles> is A pyrimidone that is thymine which is substituted at position 6 by a [(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl group. Its functional parent is thymine. It is also related to or classified as primary alcohol . It is also related to or classified as pyrimidone.
The molecule <smiles>C[C@H](CCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is caproic acid in which the 5-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a hexanoic acid.
The molecule <smiles>[Cl-].CC(=O)OCC[N+](C)(C)C</smiles> is the chloride salt of acetylcholine, and a parasympatomimetic drug. It is also related to or classified as quaternary ammonium salt.
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</smiles> is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted into its sulfate derivative. It is a conjugate acid of a N-acetyl-beta-D-galactosamine 6-sulfate(1-).
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl)-lipid IVA; major species at pH 7.3. It is also related to or classified as an acyl-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(6-) . It is also related to or classified as lipid A oxoanion.
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N</smiles> is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
The molecule <smiles>COc1cc2oc3-c4ccc(O)cc4OC(Cc3c(=O)c2c(O)c1\C=C\C(C)C)C(C)=C</smiles> is an extended flavonoid that is 6,7-dihydro-8H-chromeno[3,2-d][1]benzoxepin-8-one substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 11, a (1E)-3-methylbut-1-en-1-yl group at position 10 and a prop-1-en-2-yl at position 6. It is isolated from the woods of Artocarpus elasticus and shows moderate cytotoxicity against murine leukemia P-388 cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as aromatic ether, organic heterotetracyclic compound, extended flavonoid.
The molecule <smiles>O=C1OC2C3=C(C(OC(=O)C(=CC)C)C(C3C(OC(=O)C)(C)CC(C2(C1(O)C)O)OC(=O)CCC)OC(=O)CCCCC)C</smiles> is Thapsigargicin. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(C(=O)O)O</smiles> is uridine bearing an additional carboxy(hydroxy)methyl substituent at position 5. It is a member of uridines and a 2-hydroxy monocarboxylic acid.
The molecule <smiles>C1=CC(=CC=C1C(=O)OCC2=CC=CC=C2)O</smiles> is Benzyl parahydroxybenzoate. It is also related to or classified as benzoate ester, benzyl ester.
The molecule <smiles>C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C(=O)O</smiles> is a monocarboxylic acid that is propanoic acid substituted at position 2 by a (1S,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid precursor of the antimalarial drug, artemisinin. It has a role as a plant metabolite. It is a carbobicyclic compound, a monocarboxylic acid, a member of octahydronaphthalenes and a sesquiterpenoid. It is a conjugate acid of a dihydroartemisinate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z)-icosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosadienoate. It is a conjugate base of an (11Z,14Z)-icosadienoic acid.
The molecule <smiles>OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-psicose 6-phosphate; major species at pH 7.3. Its functional parent is D-psicose. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the 1-acyl group is octadecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 54:2.
The molecule <smiles>CC1(C)Oc2cc(O)c3c(oc(cc3=O)-c3ccc(O)c(O)c3)c2C=C1</smiles> is an extended flavonoid that is 4H,8H-pyrano[2,3-f]chromen-4-one substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy group at position 5 and geminal methyl groups at position 8. It is isolated from the roots of Artocarpus chama and exhibits cytotoxicity against a panel of human tumour cell lines like breast adenocarcinoma, ovarian carcinoma, ileocecal carcinoma and melanoma. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as trihydroxyflavone, extended flavonoid, pyranochromane.
The molecule <smiles>Cl.S(C(CNC(=O)C(N)C(C)C)(C)C)CC(=O)OC1C2(C(CCC3(C2C(=O)CC3)C(C)C(C(C1)(C=C)C)O)C)C</smiles> is Valnemulin hydrochloride. It is also related to or classified as carboxylic ester . It is also related to or classified as carbotricyclic compound, cyclic ketone.
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 (2R)-4-[4-[(8R,9S,10S)-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>C1=CC=C(C=C1)[C@H](C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-alpha-phenylglycine; major species at pH 7.3. It is a tautomer of a D-alpha-phenylglycine.
The molecule <smiles>CNC(=O)Oc1cccc2OC(C)(C)Oc12</smiles> is bendiocarb. It has the role of agrochemical. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is methylcarbamic acid. It is also related to or classified as carbamate ester, benzodioxoles.
The molecule <smiles>N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F</smiles> is A  triazolopyrazine that exhibits  hypoglycemic activity. It has the role of hypoglycemic agent. It has the role of xenobiotic. It has the role of serine proteinase inhibitor. It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It has the role of environmental contaminant. It is also related to or classified as triazolopyrazine, trifluorobenzene.