anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C(CCCCCCC/C=C\CCCCCC)(=O)O C(CCCCCCC/C=C\CCCCCC)(=O)O is A hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration. It has the role of Escherichia coli metabolite . It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor . It has the role of Daphnia galeata metabolite . It has the role of algal metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of palmitoleate . It is also related to or classified as hexadec-9-enoic acid  .
The molecule O1C23[C@]4(C([C@@]5(C(CC4=O)C([C@H](O)C[C@@H]5O)(C)C)C)CC[C@]2([C@@H](OC(=O)C13)C=6C=COC6)C)C O1C23[C@]4(C([C@@]5(C(CC4=O)C([C@H](O)C[C@@H]5O)(C)C)C)CC[C@]2([C@@H](OC(=O)C13)C=6C=COC6)C)C is 1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C([O-])=O [H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C([O-])=O is the conjugate base of 3-[(5S,6R)-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 C[S+](CCC[NH3+])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O is conjugate acid of S-adenosylmethioninamine arising from protonation of the primary amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a sulfonium compound and an ammonium ion derivative. It is a conjugate acid of a S-adenosylmethioninamine.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OCCCCCN)CO)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)O is a linear tetrasaccharide derivative consisting of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose and beta-D-glucose residues linked sequentially (1->2), (1->3) and (1->4), with the glucose residue linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.
The molecule CCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-[(9Z)-hexadecenoyloxy]octadecanoate.
The molecule C1=C[C@H]([C@@H](O[C@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2 C1=C[C@H]([C@@H](O[C@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2 is 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .
The molecule C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCC[NH3+])CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCC[NH3+] is a cyclic peptide cation obtained by protonation of the two side-chain primary amino groups of pasireotide. It is a conjugate acid of a pasireotide.
The molecule COC1=C(C=CC(=C1)CC=O)O is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. It has a role as a human metabolite and a mouse metabolite.
The molecule NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O is A 1-ribosyltriazole that is ribavirin in which the hydroxy group at the 5'-position is replaced by a triphosphate group. It is the active metabolite of the antiviral agent ribavirin. It has the role of eukaryotic initiation factor 4F inhibitor . It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor . It has the role of antiviral agent . It has the role of drug metabolite . It has the role of human blood serum metabolite . Its functional parent is ribavirin . It is a conjugate acid of ribavirin 5'-triphosphate(4-) . It is also related to or classified as primary carboxamide  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as ribose triphosphate , aromatic amide , 1-ribosyltriazole .
The molecule COC1=C(C(=CC=C1)OC)O is a member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. It has a role as a plant metabolite. It is a member of phenols and a dimethoxybenzene.
The molecule 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](C(CCCCCCCCCCCCCCCC)O)O is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/26:0).
The molecule C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl is N-[(2R,3S,6S)-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 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)CO)O)O)O is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-galactopyranose in which the acetamidoglucosyl group has been glycosylated at positions 3 and 4 by beta-D-galactosyl and alpha-L-fucosyl groups, respectively. It is an oligosaccharide, a member of acetamides and an amino tetrasaccharide.
The molecule CCCCO is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol and an alkyl alcohol.
The molecule CC1=NC=C(C(=N1)N)CN is an aminopyrimidine compound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively. It is a conjugate base of a 4-amino-5-ammoniomethyl-2-methylpyrimidine.
The molecule 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 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 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 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 CC1=C(C(=CC=C1)C)NC(=O)CC23CCCN2CCC3 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 [H][C@]12OC[C@](COP(O)(O)=O)(O[C@H]1n1cnc3c(N)ncnc13)[C@H]2O [H][C@]12OC[C@](COP(O)(O)=O)(O[C@H]1n1cnc3c(N)ncnc13)[C@H]2O 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 OC(=O)CCCC#CCC=CCC=CCC=CCCCCC OC(=O)CCCC#CCC=CCC=CCC=CCCCCC 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 [C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)O)O)O 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 O1C(CC(=O)C2=C1C=C(O)C(O)=C2O)C3=CC(OC)=C(O)C=C3 O1C(CC(=O)C2=C1C=C(O)C(O)=C2O)C3=CC(OC)=C(O)C=C3 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 C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl 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 CCCCCCCC(CC)C1=CC=CC=C1 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 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 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 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 CC(C1=CC=CC=C1)N is a phenylethylamine that is ethylamine substituted by a phenyl group at position 1. It has a role as a human metabolite.
The molecule COc1c(Cl)cc(Cl)cc1Cl COc1c(Cl)cc(Cl)cc1Cl 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 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 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 CC(C)CCCCCCCCCCC([O-])=O CC(C)CCCCCCCCCCC([O-])=O 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 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] 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 CC/C=C/C=O 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 C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC)OC(CCCCCCCCCCCCCCC)=O C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC)OC(CCCCCCCCCCCCCCC)=O 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 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+] 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 [H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C(O)=O [H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C(O)=O 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 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-] is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-3(4+).
The molecule [H][C@]12OC[C@](CO)(O[C@H]1n1cc(C)c(N)nc1=O)[C@H]2O [H][C@]12OC[C@](CO)(O[C@H]1n1cc(C)c(N)nc1=O)[C@H]2O 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 C1=CC\\2=C(C(=C1)O)C(=O)O/C2=C\\C3=CC(=C(C=C3)O)O 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 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 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 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 C[N+](C)(C)CCCC[C@@H](C(=O)O)N 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 CCCCCCCC/C=C\\CCCC(=O)O 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 N[C@@H](CO)C(O)=O N[C@@H](CO)C(O)=O 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 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 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 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 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 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 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 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 CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N 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 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 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 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 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 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 CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C 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 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 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 CC(C)CCN CC(C)CCN 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 CC(=O)CC(=O)C(O)=O CC(=O)CC(=O)C(O)=O 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 COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC=C)O 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 C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC1C(CCCCCCCC)O1)=O C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC1C(CCCCCCCC)O1)=O 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 C1C[C@@H](NC1)C(=O)[O-] 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 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 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 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 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 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 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 COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC 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+).