mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=C(C(=O)O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid substituted by a hydroxy group at position 2. It has a role as a human metabolite. It derives from an acrylic acid.
The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](C=C(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@H]%10[C@@H]1C(OC%10(C)C)(C)C</smiles> is Lolitrem F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1N)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO</smiles> is an amino disaccharide that is 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as amino disaccharide, primary amino compound.
The molecule <smiles>CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1</smiles> is A prostaglandin Falpha that is the isopropyl ester prodrug of latanoprost free acid. Used in the treatment of open-angle glaucoma and ocular hypertension. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor. It has the role of antihypertensive agent. It has the role of antiglaucoma drug. It has the role of prodrug. Its functional parent is latanoprost free acid.  It is also related to or classified as isopropyl ester . It is also related to or classified as prostaglandins Falpha . It is also related to or classified as triol.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate It is a conjugate base of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as Cer(d34:0) . It is also related to or classified as N-palmitoyl-sphingoid base . It is also related to or classified as N-acylsphinganine .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the two free amino groups of 2'-deamino-2'-hydroxyparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-deamino-2'-hydroxyparomamine.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@H]3[C@H](O)[C@H](O[C@@H](O)[C@@H]3N)CO</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-amino-2-deoxypyranose joined in sequence by (1->2) and (1->3) glycosidic bonds. Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpN. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp. It is also related to or classified as primary amino compound, amino trisaccharide.
The molecule <smiles>[H]O[Mn]([O-])([O-])=O</smiles> is A divalent inorganic anion obtained by removal of two protons from hypomanganic acid. It is a conjugate acid of hypomanganate. It is also related to or classified as manganese oxoanion, divalent inorganic anion.
The molecule <smiles>N=C1C=CC(=O)C=C1</smiles> is 1,4-benzoquinone imine. Its functional parent is 1,4-benzoquinone. It is also related to or classified as quinone imine.
The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)=O</smiles> is Napyradiomycin B4. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC[C@H](O)C(C)C</smiles> is 7alpha,12alpha,24-trihydroxycholest-4-en-3-one with S-configuration at C-24. It is also related to or classified as 7alpha,12alpha,24-trihydroxycholest-4-en-3-one .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where oleoyl and stearoyl are the 1- and 2-acyl groups respectively. It derives from an oleic acid and an octadecanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxyoctadecanoyl. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>C1=CC(=CC(=C1)N)C(=O)N</smiles> is a substituted aniline that is benzamide in which one of the meta- hydrogens is replaced by an amino group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of benzamides and a substituted aniline.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)CO</smiles> is A D-altropyranose that has beta- configuration at the anomeric centre. It is also related to or classified as D-altropyranose .
The molecule <smiles>OC(=O)/C(=N\O)/CC1=CC=CC=C1</smiles> is A ketoxime obtained by condensation of the keto group of phenylpyruvic acid with hydroxylamine. Its functional parent is keto-phenylpyruvic acid. It is also related to or classified as ketoxime . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C</smiles> is 7alpha,24-Dihydroxycholest-4-en-3-one with S-configuration at C-24. It is also related to or classified as 7alpha,24-dihydroxycholest-4-en-3-one .
The molecule <smiles>C1OCOO1</smiles> is a member of the class of trioxolanes that is cyclopentane in which the carbon atoms at positions 1, 2 and 5 are replaced by oxygen atoms.
The molecule <smiles>COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccccc1</smiles> is A carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. It has the role of antinematodal drug. It has the role of tubulin modulator. It has the role of microtubule-destabilising agent. It is also related to or classified as benzimidazoles, carbamate ester, aromatic ketone.
The molecule <smiles>[O-][Mn]([O-])([O-])=O</smiles> is A trivalent inorganic anion obtained by removal of all three protons from hypomanganic acid. It is also related to or classified as manganese oxoanion, trivalent inorganic anion.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=CC=C[C@@H]([C@@H](C/C=C\\CCC(=O)O)O)SC[C@@H](C(=O)O)N)O</smiles> is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a S-substituted L-cysteine, a dicarboxylic acid, a docosanoid, an organic sulfide and a secondary allylic alcohol. It is a conjugate acid of an (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-).
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide compound consisting of a beta-D-GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)-Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and two Fuc residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)Cl</smiles> is 4-acetyl-N-[4-(4-chlorophenyl)-2-thiazolyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=CO3)C</smiles> is N-[4-(3,4-dimethylphenyl)-2-thiazolyl]-2-furancarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20.  It is also related to or classified as 3-oxo-Delta(5)-steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>COC1=CC(=C(C=C1)OC)C(CN)O</smiles> is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-amino-1-hydroxyethyl group. The immediate and active metabolite of midrodine, it is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. Midrodine is used (generally as its hydrochloride salt) as a prodrug for deglymidodrine, which acts as a peripheral vasoconstrictor in the treatment of certain hypotensive states. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It is an aromatic ether, a secondary alcohol and a primary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It is also related to or classified as N-stearoyl-sphingoid base . It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>O/C(/C)=C\C(=O)C</smiles> is an enone that is 3-penten-2-one carrying an additional hydroxy substituent at position 4. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)[O-])CO4)O)O)C.[Na+]</smiles> is an organic sodium salt that is a monosodium salt of eurysterol A sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It contains a eurysterol A(1-). It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C</smiles> is an organic heteropentacyclic compound and ent-kaurane diterpenoid with formula C20H28O6 isolated from the leaves of the medicinal herb Rabdosia rubescens. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an apoptosis inducer, an anti-asthmatic agent, a plant metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, an enone, a cyclic hemiketal, a secondary alcohol and an ent-kaurane diterpenoid.
The molecule <smiles>Oc1ccc(cc1S(O)(=O)=O)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)c(c1)S(O)(=O)=O</smiles> is an organosulfonic acid that consists of phthalide bearing four bromo substituents at positions 4, 5, 6 and 7 as well as two 4-hydroxy-3-sulfophenyl groups both located at position 1. It has the role of dye. Its functional parent is 2-benzofuran-1(3H)-one. It is a conjugate acid of bromosulfophthalein(2-). It is also related to or classified as organosulfonic acid . It is also related to or classified as phenols . It is also related to or classified as organobromine compound . It is also related to or classified as 2-benzofurans.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@@H](O[C@H]([C@@H]3OC(=O)C)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)OCCCCCN)CO)O)C)O)CO)O)OC(=O)C)OC)O</smiles> is a tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talosyl-(1->3)-beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl trisaccharide unit. It is a glycoside and a tetrasaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxyoctadecanoyl. It is also related to or classified as N-(2-hydroxyacyl)sphinganine .
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)C(=O)OCCCC(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 4-hydroxybutyric acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid. It derives from a 4-hydroxybutyric acid.
The molecule <smiles>C1=CC=NC(=C1)NC(C2=CN=CC=C2)C3=CC(=C4C=CC=NC4=C3O)Cl</smiles> is 5-chloro-7-[3-pyridinyl-(2-pyridinylamino)methyl]-8-quinolinol.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>O=C(NCCCC1OC2(OC(CCC2)CCC(/C=C(/CCC(=O)O)\C)C)CCC1C)C(C(O)CNC(=O)CC3OC(CCC3C)CC(=O)C4OC4C)C</smiles> is Lagriamide. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->2)-alpha-D-Man group, while the GlcNAc residue at the reducing end also carries two Fuc residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)CO</smiles> is 5beta-Cholestane-3alpha,7alpha,12alpha,24,26-pentol with S-configuration at C-24. It is also related to or classified as 5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol .
The molecule <smiles>C(=O)C(C(=O)O)O</smiles> is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an aldehyde. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a propionic acid. It is a conjugate acid of a 2-hydroxy-3-oxopropanoate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has the role of mouse metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as N-stearoyl-sphingoid base . It is also related to or classified as N-acylsphinganine .
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[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[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is a branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from Salmonella enterica sv. Minnesota.
The molecule <smiles>OC1=CC=C(C\C(=N\O)\C(O)=O)C=C1</smiles> is A ketoxime obtained by condensation of the keto group of 4-hydroxyphenylpyruvic acid with hydroxylamine. It has the role of marine metabolite. It has the role of fungal metabolite. Its functional parent is 4-hydroxyphenylpyruvic acid. It is also related to or classified as ketoxime .  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C=CC(=O)NCCSCC3=CC=C(C=C3)Cl</smiles> is 3-(1,3-benzodioxol-5-yl)-N-[2-[(4-chlorophenyl)methylthio]ethyl]-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C</smiles> is 5beta-Cholestane-3alpha,7alpha,12alpha,24-tetrol with S-configuration at C-24. It is also related to or classified as 5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as 2-hydroxyeicosanoyl. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCC2=CC=CC=C2)O)O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 2-phenylethyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.
The molecule <smiles>CC[N+](C)(C)Cc1ccccc1Br</smiles> is A quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has the role of antihypertensive agent. It has the role of adrenergic antagonist. It has the role of anti-arrhythmia drug. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)CO</smiles> is 5beta-Cholestane-3alpha,7alpha,24,26-tetrol with S-configuration at C-24. It is also related to or classified as 5beta-cholestane-3alpha,7alpha,24,26-tetrol .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H](C(=O)O)N)CO)O)O</smiles> is an O-glycosyl-L-serine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is a non-proteinogenic L-alpha-amino acid, an O-glycosyl-L-serine and a monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as eicosanoyl. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>OC(=O)C(=O)CC1=CC=C(O)C=C1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has the role of human metabolite. Its functional parent is pyruvic acid. It is a conjugate acid of 3-(4-hydroxyphenyl)pyruvate. It is also related to or classified as phenols . It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-mannopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylmannose derivative. It derives from a N-acetyl-alpha-D-glucosamine and a beta-D-mannose.
The molecule <smiles>CC(=O)O[C@H]1C[C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@@]4([C@@]1(C(CCC4=O)(C)C)O)C</smiles> is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol, a tetracyclic diterpenoid and a methyl ester.
The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO</smiles> is A D-glucofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as D-glucofuranose .
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C</smiles> is 5beta-Cholestane-3alpha,7alpha,24-triol with S-configuration at C-24. It is also related to or classified as 5beta-cholestane-3alpha,7alpha,24-triol .
The molecule <smiles>CC(C)CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isotridecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of an isotridecanoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxyeicosanoyl. It is also related to or classified as N-(2-hydroxyacyl)sphinganine .
The molecule <smiles>CNCCc1c[nH]c2ccc(OC)cc12</smiles> is A tryptamine derivative hahing a methoxy group at position 5 of the indole portion and a methyl substituent on the side-chain nitrogen. Its functional parent is serotonin. It is also related to or classified as tryptamines.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA(4-).
The molecule <smiles>C12C(C3C1N(C(N=C3N)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O)=O)N</smiles> is A cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as cyclobutadipyrimidine bis(deoxyribonucleotide).