mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)[NH2+]C[C@@H](C1=CC(=CC(=C1)O)O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of (R)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-orciprenaline. It is an enantiomer of a (S)-orciprenaline(1+).
The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5</smiles> is cyclobutyl-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(SC2=NC=NC(=C12)NCC(C)(C)N3CCOCC3)C</smiles> is 5,6-dimethyl-N-[2-methyl-2-(4-morpholinyl)propyl]-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CN(C)CC(=O)NC1=NNC2=C1C=C(C=C2)C3=CN(N=N3)CC4=CC=CC=C4</smiles> is a member of the class of indazoles that is 1H-indazole which is substituted by a (N,N-dimethylglycyl)nitrilo group and a 1-benzyl-1H-1,2,3-triazol-4-yl group at positions 3 and 5, respectively. It is a GSK-3beta, CDK1, CDK2, CSNK1G2 and CLK4 kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of indazoles, a member of triazoles, a secondary carboxamide, a tertiary amino compound and a member of benzenes.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C</smiles> is a fatty acid ester obtained by the formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one. It is a member of 1,2-benzoxazoles, a heteroarylpiperidine, an organofluorine compound, a pyridopyrimidine and a fatty acid ester.
The molecule <smiles>[H][C@]1(CCCN1)C1=NC2=C(OC3=C2C=C(Cl)C=C3)C(=O)N1</smiles> is A benzofuropyrimidine that is 3,4-dihydro[1]benzofuro[3,2-d]pyrimidine substituted by (2S)-pyrrolidin-2-yl, oxo and chloro groups at positions 2, 4, and 8, respectively. It is a potent ATP competitive inhibitor of Cdc7 kinase (IC50 = 3.4 nM) and exhibits anticancer properties. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.  It is also related to or classified as organochlorine compound . It is also related to or classified as benzofuropyrimidine, pyrrolidines.
The molecule <smiles>C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\\CNC3=C(C(=O)C3=O)N.Cl</smiles> is the hydrochloride salt of pibutidine. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It was in phase III clinical trials in Japan (now discontinued). It has a role as an anti-ulcer drug and a H2-receptor antagonist. It contains a pibutidine(1+).
The molecule <smiles>[H]C(=O)[C@H](O)C1=CC(O)=C(O)C=C1</smiles> is A 3,4-dihydroxymandelaldehyde that has R-configuration. It is also related to or classified as 3,4-dihydroxymandelaldehyde .
The molecule <smiles>CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a hydroxyisoflavone that is luteone in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a metabolite. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a luteone. It is a conjugate acid of a 7-O-methylluteone(1-).
The molecule <smiles>COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O</smiles> is a methyl D-glucopyranuronate in which the carbon bearing the anomeric hydroxy group has alpha configuration. It derives from an alpha-D-glucuronic acid.
The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6O)[H])[H])O)[H])C)(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C24H39NO8, originally isolated from Aconitum carmichaeli. It has the role of xenobiotic. It has the role of plant metabolite. It has the role of human urinary metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol .   It is also related to or classified as polyether . It is also related to or classified as diterpene alkaloid, tetrol, bridged compound, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>CC(=C)CCOP(=O)(O)OP(=O)(O)O</smiles> is a prenol phosphate comprising 3-methylbut-3-en-1-ol having an O-diphosphate substituent. It has a role as an epitope, a phosphoantigen, an antioxidant, an antigen, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an isopentenyl diphosphate(3-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is N-(2-hydroxyhexacosanoyl)sphinganine. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as N-(2-hydroxyacyl)sphinganine .
The molecule <smiles>C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO)CC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 20-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a HEPE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 20-HEPE.
The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=CN=CC=C2</smiles> is 5-methyl-N-(3-pyridinyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at the 9beta, 10, and 14 positions, and by a hydroxy group at position 1. It derives from a hydride of a cucurbitane.
The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is the leukotriene anion that is the conjugate base of leukotriene B4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxy monocarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene B4.
The molecule <smiles>CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. It has the role of antineoplastic agent. It has the role of vasodilator agent. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It has the role of adenosine A1 receptor agonist. It has the role of adenosine A2A receptor agonist. Its functional parent is adenosine.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as adenosines.
The molecule <smiles>CC1=CC(=CC2=C1C=CC(=C2C(=O)O)O)O</smiles> is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthalenediols. It is a conjugate acid of a 2,7-dihydroxy-5-methyl-1-naphthoate.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C(/C(=O)[O-])\\N</smiles> is conjugate base of 2-aminobut-2-enoic acid. It is a conjugate base of a 2-aminobut-2-enoic acid and a 2-aminobut-2-enoic acid zwitterion.
The molecule <smiles>CCN(CC)CCN1C(=O)C2=C(C3=CC=CC=C3S2)N=C1SCC(=O)NCC4=CC=CC=C4</smiles> is 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]thio]-N-(phenylmethyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O</smiles> is an organic heterotetracyclic compound that is 4'-demethylpodophyllotoxin which is substituted by a hydroxy group at position 10 but which is lacking the hydroxy group at position 9. It is found as a glucoside in the rhizomes of Podophyllum peltatum. It has a role as a metabolite and an antineoplastic agent. It is a furonaphthodioxole, a gamma-lactone, an organic heterotetracyclic compound, a lignan and a member of phenols.
The molecule <smiles>CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CC3CCOCC3)C4=CC=CC=C4)CO</smiles> is 2-(dimethylamino)-1-[(2S,3R)-2-(hydroxymethyl)-6-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CN=C(C1)C1=CN=CC=C1</smiles> is A member of the class of pyridines that is pyridine substituted by a 3,4-dihydro-2H-pyrrol-5-yl group at position 3. It is an alkaloid found in tobacco plants and exhibits genotoxic effects. It has the role of mutagen. It has the role of EC 1.14.14.14 (aromatase) inhibitor. It has the role of plant metabolite. It is also related to or classified as pyrroline . It is also related to or classified as pyridine alkaloid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a trisaccharide consisting of three alpha-D-glucose units connected via (1->3) linkages. Also known as alpha-nigerotriose. It is an alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-D-Glcp and a glucotriose.
The molecule <smiles>[Pm]</smiles> is promethium atom. It is also related to or classified as lanthanoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O</smiles> is the leukotriene anion that is the conjugate base of leukotriene B4 arising from deprotonation of the carboxylic acid function. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion, leukotriene anion.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O</smiles> is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It derives from a digitoxigenin. It is a conjugate acid of a digitoxin(1-).
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO</smiles> is (2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(CCO)CO</smiles> is a butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16℃) with a high boiling point (230℃), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF). It has a role as a neurotoxin, a protic solvent and a prodrug. It is a butanediol and a glycol.
The molecule <smiles>C1CCN[C@H](C1)C(=O)[O-]</smiles> is the D-enantiomer of pipecolate. It has a role as a human metabolite. It is a conjugate acid of a D-pipecolic acid. It is an enantiomer of a L-pipecolate.
The molecule <smiles>CN(C)C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a guanosine where the hydrogens of the amine group at C-2 are substituted by methyl groups. It has a role as a human metabolite.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C2C(=CC(=C1OC(=O)C(C)(C)C)Cl)C3(C4=CC(=C(C=C4C(=O)O3)Cl)Cl)C5=C(O2)C(=C(C(=C5)CCC(=O)NCCCCCCOP(N(C(C)C)C(C)C)OCCO)OC(=O)C(C)(C)C)Cl</smiles> is a fluorescent dye having an absorption wavelength of 530 nm and an emission wavelength of 550 nm, derived from fluorescein. It has a role as a fluorochrome. It is a xanthene dye, a phosphoramidite and a pivalate ester. It derives from a fluorescein.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCCCC(=O)O)O</smiles> is a hydroxydocosapentaenoic acid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying a hydroxy substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoate.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC</smiles> is LSM-39104. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)NCCC[C@@H](CC(=O)[O-])[NH3+]</smiles> is a 6-acetamido-3-aminohexanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (3S)-6-acetamido-3-aminohexanoic acid; major species at pH 7.3. It is a tautomer of a (S)-6-acetamido-3-aminohexanoic acid.
The molecule <smiles>OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)[N+]([O-])=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> is Fluo-5N. It has the role of fluorochrome. It is also related to or classified as xanthene dye.
The molecule <smiles>Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(F)c(O)cc3oc3cc(=O)c(F)cc23)c1</smiles> is Fluo-4. It has the role of fluorochrome. It is also related to or classified as xanthene dye.
The molecule <smiles>C(COP(=O)(O)O)O</smiles> is a hydroxyalkyl phosphate obtained by monophosphorylation of ethylene glycol. It is a hydroxyalkyl phosphate and a monoalkyl phosphate. It derives from an ethylene glycol.
The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=CC=C3O)C)O</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 2' and methyl group at positions 6 and 8. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 2'-hydroxyisoflavones.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CCCCC/C=C\CCCCCC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3S,9Z)-3-hydroxyhexadecenoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is N-(2-hydroxytetracosanoyl)phytosphingosine. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@]6([C@]4(CC[C@@H]6C(C)C)[H])C)C)C</smiles> is 3-O-(beta-D-glucopyranosyl)-isomotiol. It is also related to or classified as glycoside . It is also related to or classified as triterpenoid .
The molecule <smiles>CC1=CC(=C2C(=C1)OC3=CC=CC(=C3C2=O)C(=O)OC)O</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by a hydroxy group at position 8. a methyl group at position 6, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from the fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, an aromatic ester and a member of phenols.
The molecule <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-alpha-D-galactosamine. Its functional parent is D-galactopyranose. It is also related to or classified as acetamides, amino disaccharide.
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)OCCCCCN)C)O)O)O)O</smiles> is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.
The molecule <smiles>C(CCCS)CCO[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[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)COP(=O)(O)OCCN)O)O)O)O)O)O)O)N</smiles> is a linear tetrasaccharide derivative consisting of a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside.
The molecule <smiles>CN1CC(c2ccccc2)c2cccc(N)c2C1</smiles> is an N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively. It has the role of dopamine uptake inhibitor. It is also related to or classified as isoquinolines.
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)CO)OC)NC(=O)C)OC)O</smiles> is an amino disaccharide consisting of N-acetyl-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>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=[N+](/N5CCN(CC5)C)\\[O-])/C</smiles> is a mamber of the class of rifamycins that is obtained by formal N-hydroxylation at position 2' of rifampicin. It has a role as a bacterial xenobiotic metabolite. It derives from a rifampicin. It is a conjugate acid of a 2'-hydroxyrifampicin(1-).
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)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> is 1-[(3R,9S,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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[C@@H](CCCCCCCCCCCCC(=O)O)O)O</smiles> is an (R)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3R)-hydroxyhexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (3R)-hydroxyhexadecanedioyl-CoA(5-).
The molecule <smiles>CCCCCCCCCCCCCCCC1=C(C(=C(C(=C1)C)C)O)O</smiles> is catechol substituted at positions 5 and 6 (3 and 4) with methyl groups and at position 6 (3) with a pentadecyl group. It has a role as a hapten and an allergen.
The molecule <smiles>C1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2O)C(=O)O)C=O)O</smiles> is a member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 3, a hydroxy group at position 5 and a 2,6-dihydroxybenzoyl group at position 4. Isolated from Penicillium purpurogenum, it exhibits antiviral activity. It has a role as an antiviral agent, an EC 1.14.14.14 (aromatase) inhibitor and a Penicillium metabolite. It is a member of benzoic acids, a member of benzaldehydes, a member of resorcinols and a member of benzophenones.
The molecule <smiles>C1(=C(C=CC(=C1)[C@@H]2O[C@@H]([C@H]([C@H]2C)C)C3=CC=C(C(=C3)OC)OC)OC)OC</smiles> is A member of the class of aryltetrahydrofurans carrying two 3,4-dimethoxyphenyl substituents at positions 2 and 5 as well as two methyl groups at positions 3 and 4. It has the role of platelet aggregation inhibitor. It has the role of bone density conservation agent. It has the role of neuroprotective agent. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as ring assembly, aryltetrahydrofuran, dimethoxybenzene.
The molecule <smiles>CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O</smiles> is a cephalosporin bearing methyl and (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a conjugate acid of a cefadroxil(1-).
The molecule <smiles>C[C@@H](C(=O)N)N</smiles> is an amino acid amide that is L-alanine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-alanine derivative. It is a conjugate base of a L-alaninamide(1+).
The molecule <smiles>[NH3+]CCCC(=O)C1=CN=C(O)C=C1</smiles> is A primary ammonium ion that is the conjugate acid of 6-hydroxy-pseudooxy-nornicotine resulting from the protonation of the primary amino group; major microspecies at pH 7.3. It is a conjugate acid of 6-hydroxy-pseudooxy-nornicotine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is an undecasaccharide derivative in which two alpha-L-fucosyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl(1->4)-N-acetyl-D-glucosamine trisaccharide. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2C(=CCCC2(C)C)C)/C)/C</smiles> is a cyclic carotene with a beta- and an epsilon-ring at opposite ends respectively. It has a role as a provitamin A and a plant metabolite. It is a cyclic carotene and a carotenoid beta-end group.