mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> is A hexasaccharide consisting of three alpha-D-mannosyl residues linked sequentially (1->3), with two mannosyl residues also having linked (1->2) to beta-D-xylopyranosyl residues and the third mannosyl residue linked ((1->2) to a beta-D-glucopyranuronosyl residue. It is a motif found in the capsule of Cryptococcus neoformans. It is also related to or classified as hexasaccharide.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)OP(=O)(O)O</smiles> is a D-ribose 1,5-diphosphate in which the anomeric centre has alpha-configuration. It is a conjugate acid of an alpha-D-ribose 1,5-bisphosphate(4-).
The molecule <smiles>CC/C=C\\C/C=C\\[C@H](/C=C\\CCCCCCCC(=O)O)OO</smiles> is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11S-stereoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate.
The molecule <smiles>C(CC[C@@](CC(=O)[O-])(C(=O)[O-])O)CC(=O)[O-]</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R)-trihomocitric acid; major species at pH 7.3. It is a conjugate base of a (2R)-trihomocitric acid.
The molecule <smiles>CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A guanosine where the hydrogens of the amine group at C-2 are substituted by methyl groups. It has the role of human metabolite. It is also related to or classified as methylguanosine.
The molecule <smiles>C1(NC(/C=C/2\N=C(/C=C/3\N\C(=C/C4=NC(C(=C4CCC(O)=O)C)=O)\C(=C3C)CCC(O)=O)C(=C2C)C=C)=C(C1C)C=C)=O</smiles> is A linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It has the role of marine metabolite. It is a conjugate acid of biliverdin delta(1-). It is also related to or classified as linear tetrapyrrole, dicarboxylic acid.
The molecule <smiles>NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A ribose monophosphate having the phosphate group at the 5-position and an amino group in place of hydroxy at the anomeric centre. It is a conjugate acid of 5-phosphonato-D-ribosylaminium(1-). It is also related to or classified as ribosylamine, ribose monophosphate.
The molecule <smiles>C1=CC(=CC=C1C(=O)O)C(F)(F)F</smiles> is a benzoic acid carrying a 4-trifluoromethyl substituent. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(C(C)C)C(O)=O)C)[H])[H])C</smiles> is Valine conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(C[NH2+]C(C)C)O.[Cl-]</smiles> is the hydrochloride salt of metipranolol. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is an androstane-3,17-diol that is 5alpha-androstane substituted by beta-hydroxy groups at positions 3 and 17. It is a metabolite of dihydrotestosterone. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is also related to or classified as androstane-3,17-diol . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3beta-hydroxy steroid .
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3O)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Ranupenin 3-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1(NC(/C=C/2\[NH+]=C(/C=C/3\N\C(=C/C4=NC(C(=C4CCC([O-])=O)C)=O)\C(=C3C)CCC([O-])=O)C(=C2C)C=C)=C(C1C)C=C)=O</smiles> is A linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups and protonation of the imine nitrogen of biliverdin delta; It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as dicarboxylic acid monoanion, linear tetrapyrrole anion.
The molecule <smiles>C=1C=CN2C(C1)=NC(=C2[N+]([O-])=O)SC[C@@]([H])(C(=O)O)N</smiles> is NSC294149. It has the role of agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C=C2O)O)O</smiles> is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions. It has a role as an Aspergillus metabolite. It is a conjugate acid of a flaviolin-2-olate.
The molecule <smiles>C([C@H]([C@@H](COP(=O)([O-])[O-])O)O)C(=O)C(=O)[O-]</smiles> is an organophosphate oxoanion that is a trianion obtained via deprotonation of the carboxy and phosphate OH groups of 6-phospho-2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 6-phospho-2-dehydro-3-deoxy-D-galactonic acid.
The molecule <smiles>O1C2C(C3(O)C(C4C(OC5=C(C4)C(OC(C5)C)=O)(CC3)C)(C(=O)C12)C)(C)C</smiles> is 8-Hydroxy-2,7,7,11,15-pentamethyl-5,12,16-trioxapentacyclo[9.8.0.0(2),.0,.0(1)(3),(1)]nonadec-13(18)-ene-3,17-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H](CN)O</smiles> is a bioactive sphingoid which is the 1-deoxymethyl derivative of sphinganine. It is an amino alcohol and a sphingoid. It derives from a sphinganine. It is a conjugate base of a 1-deoxymethylsphinganine(1+).
The molecule <smiles>C=1(NC(/C=C/2\NC(C(=C2C)C=C)=O)=C(C1C)C=C)/C=C/3\N=C(\C=C/4\C(=C(C(N4)=O)C)CCC(O)=O)C(=C3C)CCC(O)=O</smiles> is A linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It is a conjugate acid of biliverdin beta(2-). It is also related to or classified as linear tetrapyrrole, dicarboxylic acid.
The molecule <smiles>O=C1CCCCO1</smiles> is the simplest member of the class of delta-lactone that is tetrahydro-2H-pyran substituted by an oxo group at position 2. It is also related to or classified as delta-lactone .
The molecule <smiles>CC(CCCN)NC=1C=C(C=C2C=CC=NC21)OC.OP(O)(O)=O.OP(O)(O)=O</smiles> is primaquine Phosphate is the phosphate salt form of primaquine, a synthetic, 8-aminoquinoline derivative with antimalarial properties. Although its mechanism of action is unclear, primaquine bind to and alter the properties of protozoal DNA. This agent eliminates tissue (exo-erythrocytic) malarial infection, preventing the development of the erythrocytic forms of the parasite which are responsible for relapses in Plasmodium vivax and ovale malaria. Primaquine is active against late hepatic stages (hypnozoites, schizonts). It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,11R)-11-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,11R)-11-hydroxydodec-2-enoic acid. It is a conjugate acid of an ascr#19(1-).
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NO</smiles> is an N-hydroxyamino acid that is derived from L-isoleucine. It is a hydroxy-L-isoleucine, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid. It is a conjugate acid of a N-hydroxy-L-isoleucinate.
The molecule <smiles>CCCCC(O)CCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is myristic acid carrying a single hydroxy substituent at position 10. Its functional parent is tetradecanoic acid. It is a conjugate acid of 10-hydroxymyristate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy fatty acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[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[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino decasaccharide comprised of a linear trisaccharide chain of a beta-D-glucose residue and two N-acetyl-beta-D-glucosamine residues, all connected by beta-linkages, to the mannose residue of which are (1->3)- and (1->6)-linked two trisaccharide branches each comprised of a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue and an alpha-D-mannose residue, these connected sequentially by (1->3) and (1->2) linkages, together with an alpha-L-fucose residue (1->6)-linked to the reducing-end Nacetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.OC1C2CC3CC1CC(C3)(C2)OC(=O)C(F)(F)S([O-])(=O)=O</smiles> is triphenylsulfonium 4-hydroxy-1-adamantyloxycarbonyldifluoromethanesulfonate. Its functional parent is adamantane-1,4-diol. It is also related to or classified as organic salt.
The molecule <smiles>C=1(NC(/C=C/2\NC(C(=C2C)C=C)=O)=C(C1C)C=C)/C=C/3\N=C(\C=C/4\C(=C(C(N4)=O)C)CCC([O-])=O)C(=C3C)CCC([O-])=O</smiles> is A linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of biliverdin beta; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is the 5alpha-stereoisomer of androstane-3,17-dione. It has the role of mouse metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as androstane-3,17-dione .
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)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O)CO)O)CO)NC(=O)C)O)O)O</smiles> is an amino tetrasaccharide consisting of alpha-fucosyl, N-acetyl-beta-galactosaminyl, N-acetyl-beta-glucosaminyl and alpha-galactose residues joined in a linear sequence. It has a role as an epitope.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC[C@H](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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA(4-).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=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 (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a conjugate acid of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA(4-).
The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O)=O)/C=C/3\N=C(C(C=4NC(=C(C4C)C=C)C=O)=O)C(=C3CCC(O)=O)C</smiles> is A linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is a conjugate acid of mycobilin b(2-).  It is also related to or classified as arenecarbaldehyde . It is also related to or classified as linear tetrapyrrole, dicarboxylic acid, aromatic ketone.
The molecule <smiles>CF</smiles> is a member of the class of fluoromethanes that is methane in which a single hydrogen is substituted by a fluorine atom. It has a role as a refrigerant. It is a member of fluoromethanes, a fluorohydrocarbon and a member of methyl halides.
The molecule <smiles>C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C.[I-]</smiles> is a quaternary ammonium salt obtained by combining equimolar amounts of 4-diphenylacetoxy-N-methylpiperidine and iodomethane. It has a role as a muscarinic antagonist and a cholinergic antagonist. It is a quaternary ammonium salt and an iodide salt. It contains a 4-DAMP(1+).
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C/C=C/[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is the 6-trans,12S-isomer of leukotriene B4. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a Delta(6)-trans-12-epi-leukotriene B4(1-).
The molecule <smiles>O([C@@H]1[C@@]([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=C[C@H]3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](OC(=O)C)[C@@H](O)[C@H]6O)COC(=O)C</smiles> is Hebevinoside VII.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CCC(O)CCCCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is myristic acid carrying a single hydroxy substituent at position 12. Its functional parent is tetradecanoic acid. It is a conjugate acid of 12-hydroxymyristate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy fatty acid.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is 5alpha-androstane-3beta,17alpha-diol. It is also related to or classified as androstane-3,17-diol .  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 17alpha-hydroxy steroid.
The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(C(C=4NC(=C(C4C)C=C)C=O)=O)C(=C3CCC([O-])=O)C</smiles> is A linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin b; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is docosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a docosane.
The molecule <smiles>C1[C@H](C2=C(NC=N1)[N+](=CN2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is the conjugate acid of coformycin arising from protonation of the imine nitrogen. It is a conjugate acid of a coformycin.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[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)CO)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O</smiles> is a branched amino tetrasaccharide comprising a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine disaccharide, to the galactosyl residue of which are (1->3)- and (1->6)-linked two N-acetyl-beta-D-glucosamine residues. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=C[C@@H](O)[C@]1(C(O)(C)C)[H])[H]</smiles> is beta-PC-M6. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)s1</smiles> is an acyl-CoA that is the S-(5-hydroxythiophene-2-carbonyl) derivative of coenzyme A. Its functional parent is coenzyme A. It is a conjugate acid of 5-hydroxythiophene-2-carbonyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 52:1.
The molecule <smiles>C=1(C(C=2NC(C=O)=C(C2C=C)C)=O)NC(=C(C1C)CCC(O)=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC(O)=O)C</smiles> is A linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is a conjugate acid of mycobilin a(2-).  It is also related to or classified as arenecarbaldehyde . It is also related to or classified as linear tetrapyrrole, dicarboxylic acid, aromatic ketone.
The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is A cholestanoid that is (5alpha)-cholest-7-ene substituted by a beta-hydroxy group at position 3. It has the role of mouse metabolite. It has the role of human metabolite.  It is also related to or classified as Delta(7)-sterol . It is also related to or classified as 3beta-sterol . It is also related to or classified as C27-steroid, cholestanoid.
The molecule <smiles>C([C@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O</smiles> is the (1S,2R)-stereoisomer of isocitric acid. It is a conjugate acid of a L-threo-isocitrate(3-). It is an enantiomer of a D-threo-isocitric acid.
The molecule <smiles>O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=C[C@H](O)[C@]1(C(O)(C)C)[H])[H]</smiles> is alpha-PC-M6. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>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)O)CO)O)O)O)O</smiles> is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-glucopyranoside. It is a glycoside, a beta-D-glucoside and a glycosylgalactose.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine (O-16:0/18:1) in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and oleoyl respectively. Its functional parent is oleic acid. Its functional parent is lysophosphatidylcholine O-16:0/0:0. It is also related to or classified as phosphatidylcholine (O-16:0/18:1) .
The molecule <smiles>OC(CCCCCCCCCCC)CC(O)/C=C/CCCCCCCC(O)=O</smiles> is Axillarenic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)COC)OC)NC(=O)C)OC)O</smiles> is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.
The molecule <smiles>O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O)[C@@H]1O)CO)[C@]5(O[C@H]([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)CO)C(O)=O</smiles> is (2S,4S,5R,6R)-5-Acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid. It is a conjugate acid of beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp(2-). It is also related to or classified as neuraminic acids.
The molecule <smiles>C=1(C(C=2NC(C=O)=C(C2C=C)C)=O)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C</smiles> is A linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin a; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O)O)CO)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
The molecule <smiles>CCC(C)C(=O)O</smiles> is a methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of a 2-methylbutyrate.
The molecule <smiles>S(SCCNC(=O)CCNC(=O)C(O)C(CO)(C)C)CCNC(=O)CCNC(=O)C(O)C(CO)(C)C</smiles> is Bis(N-pantothenylamidoethyl) disulfide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCC(C)CC(C)/C=C/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O</smiles> is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E)-4,6-dimethyldec-2-enoyl group. TMC-1D is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a cyclic ketone, an enol, a polyene antibiotic, a secondary alcohol, a tertiary alcohol, an enone, an enamide and a secondary carboxamide.
The molecule <smiles>NC(CCS)C(O)=O</smiles> is A sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain. It has the role of fundamental metabolite. It is a conjugate acid of homocysteinate. It is also related to or classified as homocysteines, sulfur-containing amino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a beta-D-galactoside compound with a 4',5,7-trihydroxychromen-3-yl group at the anomeric position. It has a role as a plant metabolite and an antifungal agent. It is a beta-D-galactoside, a monosaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a kaempferol. It is a conjugate acid of a kaempferol 3-O-beta-D-galactoside(1-).