mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COP(=O)(O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O)O)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and one [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeat (where P-6 is a phosphodiester bridge and GroA is glyceric acid). It is a glycosylglycerol derivative and a lipoteichoic acid. It derives from a 1,2-ditetradecanoyl-sn-glycerol.
The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4</smiles> is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a member of monochlorobenzenes, a conazole antifungal drug and an imidazole antifungal drug.
The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)CC23CCCN2CCC3</smiles> is a secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylaniline with the carboxy group of (tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetic acid. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a secondary carboxamide and an organic heterobicyclic compound.
The molecule <smiles>[H][C@]12OC[C@](COP(O)(O)=O)(O[C@H]1n1cnc3c(N)ncnc13)[C@H]2O</smiles> is A nucleoside monophosphate analogue derived from the formal condensation of the N(1)-nitrogen of adenine with 2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranose. Its functional parent is adenine. It is also related to or classified as bridged compound, nucleoside monophosphate analogue.
The molecule <smiles>OC(=O)CCCC#CCC=CCC=CCC=CCCCCC</smiles> is A trienoic fatty acid, that is icosanoic acid containing double bonds at positions 8, 11 and 14 and a triple bond at position 5. It has the role of mouse metabolite. It is also related to or classified as long-chain fatty acid . It is also related to or classified as acetylenic fatty acid, trienoic fatty acid.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)O)O)O</smiles> is a derivative of scyllo-inositol having a guanidino group in place of the 1-hydroxy group. It derives from a scyllo-inositol. It is a conjugate base of a 1-guanidiniumyl-1-deoxy-scyllo-inositol(1+).
The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C(O)=C2O)C3=CC(OC)=C(O)C=C3</smiles> is 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2S,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCC(CC)C1=CC=CC=C1</smiles> is a member of the class of benzenes that is benzene substituted by a decan-3-yl group. It has a role as a metabolite.
The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H]([C@@H](O)[C@@H](O)[C@@H]6O)C)CO)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CC(C1=CC=CC=C1)N</smiles> is a phenylethylamine that is ethylamine substituted by a phenyl group at position 1. It has a role as a human metabolite.
The molecule <smiles>COc1c(Cl)cc(Cl)cc1Cl</smiles> is A monomethoxybenzene that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a methoxy group.  It is also related to or classified as trichlorobenzene . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a tetrapeptide composed of L-isoleucine, L-leucine, L-valine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-isoleucine, a L-leucine, a L-valine and a L-tyrosine.
The molecule <smiles>CC(C)CCCCCCCCCCC([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of 12-methyltridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion .   It is also related to or classified as fatty acid anion 14:0 . It is also related to or classified as branched-chain saturated fatty acid anion, methyl-branched fatty acid anion.
The molecule <smiles>CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].[Ca+2]</smiles> is the anhydrous form of the calcium salt of fenprofen. The dihydrate form is used as a non-steroidal anti-inflammatory drug for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It has a role as a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains a fenoprofen(1-).
The molecule <smiles>CC/C=C/C=O</smiles> is an enal consisting of pent-2-ene having an oxo group at the 1-position It is an enal and a monounsaturated fatty aldehyde.
The molecule <smiles>C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC)OC(CCCCCCCCCCCCCCC)=O</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as methyl and hexadecanoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C[C@H](C(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)[NH3+]</smiles> is a zwitterion resulting from the transfer of a proton from the phosphate to the amino group of D-alanyl-AMP; major species at pH 7.3. It is an enantiomer of a L-alanyl-AMP zwitterion. It is a tautomer of a D-alanyl-AMP.
The molecule <smiles>[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C(O)=O</smiles> is 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid. It is a conjugate acid of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate. It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid.
The molecule <smiles>CN1/C(=C\\C=C\\C2=CC=[N+](C3=CC=CC=C23)CCC(=[N+](C)C)CCCC(=[N+](C)C)CC[N+]4=CC=C(C5=CC=CC=C45)/C=C/C=C\\6/OC7=CC=CC=C7N6C)/OC8=CC=CC=C18.[I-].[I-].[I-].[I-]</smiles> is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-3(4+).
The molecule <smiles>[H][C@]12OC[C@](CO)(O[C@H]1n1cc(C)c(N)nc1=O)[C@H]2O</smiles> is A pyrimidine nucleoside derived from the formal condensation of the N(1)-nitrogen of 4-amino-5-methylcytosine with 2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranose. Its functional parent is cytosine. It is also related to or classified as pyrimidine nucleoside, pyrimidone, nucleoside analogue.
The molecule <smiles>C1=CC\\2=C(C(=C1)O)C(=O)O/C2=C\\C3=CC(=C(C=C3)O)O</smiles> is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a 3,4-dihydroxybenzylidene group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a gamma-lactone, a member of catechols and an isobenzofuranone.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[N+](C)(C)CCCC[C@@H](C(=O)O)N</smiles> is an alpha-amino-acid cation that is the N(6)-trimethyl derivative of L-lysine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.
The molecule <smiles>CCCCCCCC/C=C\\CCCC(=O)O</smiles> is a straight-chain, monounsaturated, 14-carbon long-chain fatty acid with a cis-double bond at position C-5 It is a long-chain fatty acid, a monounsaturated fatty acid and a tetradecenoic acid.
The molecule <smiles>N[C@@H](CO)C(O)=O</smiles> is the L-enantiomer of serine. 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 has the role of algal metabolite. It is a conjugate acid of L-serinate. It is also related to or classified as L-alpha-amino acid . It is also related to or classified as serine . It is also related to or classified as serine family amino acid, proteinogenic amino acid.
The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O</smiles> is a a disaccharide derivative consisting of eriodictyol beta-D-glucoside having a beta-D-glucosyl residue attached at the 2-position. Isolated from the aerial parts of Globularia alypum, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of 3'-hydroxyflavanones, a flavanone glycoside and a disaccharide derivative. It derives from an eriodictyol.
The molecule <smiles>OC1C2C3[C@@](C(CC3)[C@H](O)CCCC(O)=O)(CCC2[C@@]4(C(C1)C[C@H](O)C[C@H]4O)C)C</smiles> is 1b,3a,7b-Trihydroxy-5b-cholanoic acid. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC(C)CCCCCCCCCCCCCC(=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 saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isoheptadecanoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an isoheptadecanoyl-CoA.
The molecule <smiles>CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N</smiles> is an oxaspiro compound that is dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decane] substituted by a 2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl group at position 4s. Its maleic acid salt is used as an antimalarial drug in combination with piperaquine. It has a role as an antimalarial and an antiplasmodial drug. It is a member of adamantanes, a secondary carboxamide, a primary amino compound, a trioxolane and an oxaspiro compound. It is a conjugate base of an arterolane(1+).
The molecule <smiles>C[C@@H]([C@H]1[C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C</smiles> is a furanocoumarin that is 7H-furo[3,2-g][1]benzopyran-7-one substituted by a [(2S)-3,3-dimethyloxiran-2-yl]methoxy group at position 4. It has a role as a plant metabolite. It is a furanocoumarin, a lactone and an epoxide.
The molecule <smiles>CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide compound consisting of a branched octasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.
The molecule <smiles>CC(C)CCN</smiles> is A primary aliphatic amine that is butan-1-amine carrying a methyl substituent at position 3. It has the role of plant metabolite. It has the role of bacterial metabolite. It is also related to or classified as primary aliphatic amine .
The molecule <smiles>CC(=O)CC(=O)C(O)=O</smiles> is A dioxo monocarboxylic acid that is pentanoic acid carrying two oxo groups at positions 2 and 4. It has the role of bacterial metabolite. Its functional parent is valeric acid. It is a conjugate acid of acetylpyruvate. It is also related to or classified as dioxo monocarboxylic acid, beta-diketone.
The molecule <smiles>COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC=C)O</smiles> is an organic heteropentacyclic compound that is naloxone in which the keto group is replaced by a PEG moiety. Used for treatment of opioid-induced constipation. It has a role as a mu-opioid receptor antagonist and a cathartic. It is an organic heteropentacyclic compound, a member of phenols, an aromatic ether, a tertiary alcohol and a polyether. It derives from a naloxone. It derives from a hydride of a morphinan.
The molecule <smiles>C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC1C(CCCCCCCC)O1)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and 9,10-epoxyoctadecanoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is 9,10-epoxyoctadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C1C[C@@H](NC1)C(=O)[O-]</smiles> is an optically active form of prolinate having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-proline. It is an enantiomer of a L-prolinate.
The molecule <smiles>CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside resulting from attachment of a dodecyl group to the reducing-end anomeric centre of a beta-maltose molecule. It has the role of detergent. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC</smiles> is a member of the class of quinazolines carrying a 3-bromophenylamino substituent at position 4 and two methoxy substituents at positions 6 and 7. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an epidermal growth factor receptor antagonist. It is a member of quinazolines, an aromatic amine, a secondary amino compound, a member of bromobenzenes and an aromatic ether. It is a conjugate base of a PD-153035(1+).
The molecule <smiles>COCCOCCOC</smiles> is A polyether that is the dimethyl ether derivative of diethylene glycol. It has the role of xenobiotic. It has the role of solvent. It has the role of environmental contaminant. Its functional parent is diethylene glycol. It is also related to or classified as polyether .
The molecule <smiles>N[C@@H](COS(O)(=O)=O)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is the O-sulfo derivative of L-serine. It is a conjugate acid of L-serine O-sulfate(1-). It is also related to or classified as O-sulfoamino acid, non-proteinogenic L-alpha-amino acid, L-serine derivative.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#24 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a (3R,13R)-3,13-dihydroxymyristic acid and a bhas#24.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H]([C@@H](O)CC2)C)C)C(=CCOC(=O)C)C</smiles> is Carneic acid O. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC=C1OC2=C(C=C(C=C2)Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, and 4' positions have been replaced by bromines.
The molecule <smiles>C1C(=CC=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NAD. It is a NAD and a NAD(P)H. It is a conjugate acid of a 2-hydro-beta-NAD(2-).
The molecule <smiles>C1(N(C(SC1=CC=2C=CC(=CC2)C(=O)O)=S)C=3C=CC=C(C3)C(F)(F)F)=O</smiles> is A thiazolidinone that is 2-thioxo-4-thiazolidinone which is substituted at position 3 by a (m--trifluoromethyl)phenyl group and at position 5 by a p-carboxybenzylidene group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates that is encoded by the CFTR gene. It has the role of EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is also related to or classified as benzoic acids, thiazolidinone, (trifluoromethyl)benzenes.
The molecule <smiles>CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N(C)C4CCN(CC4)C</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a methyl(1-methylpiperidin-4-yl)nitrilo group at positions 2 and 4, respectively. It is also related to or classified as piperidines, toluenes, quinazolines, tertiary amino compound.
The molecule <smiles>CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)NC(=O)C)NC(=O)C)NC(=O)C)/C)/C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate group of any archaeal dolichyl 3-O-(2,3-diacetamido-2,3-dideoxy- beta-D-glucuronsyl)-N-acetyl- alpha-D-glucosaminyl phosphate; major species at pH 7.3. It derives from an archaeal dolichol.
The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OP(=O)(C3=CC=CC=C3)O)C(=O)OC</smiles> is the O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester. It has a role as an epitope. It is a tropane alkaloid, a methyl ester and a phosphonic ester. It derives from an ecgonine methyl ester.
The molecule <smiles>CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=C(C=C3)O)O)O)[O-])C</smiles> is conjugate base of leachianone G arising from deprotonation of the 7-hydroxy group. It is a conjugate base of a leachianone G.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is an docosanoid that is (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 13. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, an oxo fatty acid and an enone. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate.
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)[C@@H](CC4=CC=CC=C4)O)O</smiles> is an acyl-CoA having (R)-phenyllactoyl as the S-acyl group. It derives from a coenzyme A. It is a conjugate acid of a (R)-phenyllactoyl-CoA(4-).
The molecule <smiles>CC(CC(=O)[O-])(C(=O)[O-])O</smiles> is a dicarboxylic acid dianion that is obtained by removal of a proton from both of the carboxylic acid groups of citramalic acid. It has a role as a human metabolite and a plant metabolite. It derives from a butenedioate. It is a conjugate base of a citramalic acid.
The molecule <smiles>CCCC/C=C\\CCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of cis-10-pentadecenoic acid with the hydroxy group of methanol. It has a role as an algal metabolite. It derives from a cis-10-pentadecenoic acid.
The molecule <smiles>[NH3+]C(CS)C([O-])=O</smiles> is cysteine zwitterion. It is a conjugate acid of cysteinate(1-). It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)O)S(=O)(=O)[O-]</smiles> is a pyrene compound having a hydroxy substituent at the 8-position and sulfonate groups in the 1-, 3- and 6-positions. It has a role as a fluorochrome. It derives from a hydride of a pyrene.
The molecule <smiles>O.O.O.O.O.[O-]S(=O)(=O)[O-].[Mn+2]</smiles> is a hydrate that is the pentahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.
The molecule <smiles>[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C([O-])=O</smiles> is the conjugate base of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>O1C(CCC1=O)CC2=CC(O)=C(OC)C=C2</smiles> is 5-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.