mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C</smiles> is a tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2. It is a tetracyclic triterpenoid and a cyclic terpene ketone.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COP(=O)(OC[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)CO)[O-])CO</smiles> is a 1,1'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis(2-oleoylglycero)-1-phosphate. It is an enantiomer of a (R,R)-bis(2-oleoylglycero)-3-phosphate(1-).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC=C</smiles> is an unbranched nineteen-carbon alkene with one double bond between C-1 and C-2. It has a role as a plant metabolite and a bacterial metabolite.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH+]=C(N)N)C(=O)[O-]</smiles> is conjugate base of N-amidino-L-aspartate arising from deprotonation of the carboxy groups and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N-amidino-L-aspartic acid.
The molecule <smiles>C1C(N=C2C=C(NN2C1C(F)(F)F)C(=O)O)C3=CC=CO3</smiles> is 5-(2-furanyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@]4([H])CC=C(C=C)[C@H](C)[C@]4([H])C[C@@H](O)[C@@]3(O)[C@@]1(C)C(=O)O2</smiles> is A natural product isolated from a fungal strain closely related to Aporospora terricola. It is an allosteric inhibitor of Hsp70. It has the role of EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor. It has the role of fungal metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as diterpene lactone, tetracyclic diterpenoid.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NCC2=C(C(=CC(=C2Cl)Cl)Cl)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]</smiles> is a member of the class of benzamides obtained by the formal condensation of 2-(aminomethyl)-3,4,6-trichlorophenol and benzoic acid. The carboxamide is further esterified at the phenolic hydroxy group by 4-nitrobenzoic acid. It is a C-nitro compound, a benzoate ester, a member of benzamides and a trichlorobenzene. It derives from a 4-nitrobenzoic acid, a 2-(aminomethyl)-3,4,6-trichlorophenol and a benzoic acid.
The molecule <smiles>CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CC=C3)OC(=O)N4CCOCC4</smiles> is 4-morpholinecarboxylic acid [3-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester. It is also related to or classified as pyranopyrazole, morpholines.
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)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by beta-lactose. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose.
The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is n-Acetylneuraminic acid with alpha configuration at the anomeric centre. It has the role of epitope. Its functional parent is alpha-neuraminic acid. It is a conjugate acid of N-acetyl-alpha-neuraminate. It is also related to or classified as N-acetylneuraminic acid .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3S,9S,10R)-16-(benzenesulfonamido)-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-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO</smiles> is (2S,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as arachidonoyl. It has a role as a human metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
The molecule <smiles>CC(C)SC1=NC2=C(C3=C(S2)COC(C3)(C)C)C(=N1)SCC(=O)NCC4=CC=CO4</smiles> is 2-[[6,6-dimethyl-2-(propan-2-ylthio)-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-yl]thio]-N-(2-furanylmethyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC</smiles> is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris. It is a C-nitro compound, a diester, a dihydropyridine, a methyl ester and a member of dicarboxylic acids and O-substituted derivatives.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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>COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O</smiles> is a monomethoxybenzene that is the N,N-didesmethyl derivative of venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monomethoxybenzene, an amino alcohol, a member of cyclohexanols and a primary amino compound.
The molecule <smiles>CC/C=C\\C[C@H]1C(=C/C=C\\CCCCCCCC(=O)O)O1</smiles> is a long-chain trienoic fatty acid consisting of octadecanoic acid having the three double bonds at positions 9, 11 and 15 as well as an epoxy ring linking positions 12 and 13. It is an epoxy fatty acid, a long-chain fatty acid and a trienoic fatty acid. It derives from a 9,11,15-octadecatrienoic acid. It is a conjugate acid of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate.
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-41671. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of L-fucose linked alpha(1->2') to a beta-lactose unit. It is also related to or classified as trisaccharide.
The molecule <smiles>O.O.[O-][Mo](=O)(=O)[O-].[Na+].[Na+]</smiles> is a hydrate that is the dihydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).
The molecule <smiles>C1=CC(=CC(=C1)F)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> is 3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O</smiles> is a ribose triphosphate that is alpha-D-ribose having a triphosphate group at position 5 as well as a methylphosphonate group at position 1. It is an organic phosphonate and a ribose triphosphate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-).
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CNC(=O)C3=CC=CC=C3F</smiles> is 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
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)CC4=CC=C(C=C4)OC</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-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>COC1=C(C=CC(=C1)/C=C/CO)O</smiles> is a phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring. It has a role as a monolignol, a mouse metabolite and a volatile oil component. It is a phenylpropanoid and a member of guaiacols. It derives from an (E)-cinnamyl alcohol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 40:2 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z)-eicosadienoyl respectively. It derives from an icosanoic acid and an (11Z,14Z)-icosadienoic acid.
The molecule <smiles>CS(=O)(=O)N(CC1=CC=C(C=C1)Cl)CC(=O)N2CCCCCC2</smiles> is N-[2-(1-azepanyl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O</smiles> is A pentapeptide isolated from Streptomyces testaceus. It is a potent inhibitor of aspartyl proteases. It has the role of EC 3.4.23.* (aspartic endopeptidase) inhibitor. It has the role of bacterial metabolite. It is a conjugate acid of pepstatin A(1-). It is also related to or classified as secondary carboxamide . It is also related to or classified as pentapeptide.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-).
The molecule <smiles>[O-]P(=O)([O-])F.[Na+].[Na+]</smiles> is sodium fluorophosphate, commonly abbreviated MFP, is an inorganic compound with the chemical formula Na2PO3F. Typical for a salt, MFP is odourless, colourless, and water-soluble. This salt is an ingredient in toothpastes. It has a role as an antibacterial agent. It is an inorganic sodium salt and an inorganic phosphate.
The molecule <smiles>NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O</smiles> is A sulfonamide that is benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor. It has the role of antiglaucoma drug. It has the role of ophthalmology drug. It is also related to or classified as dichlorobenzene . It is also related to or classified as sulfonamide .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)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[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a linear mannopentaose consisting of five D-mannose residues joined sequentially via two beta(1->2) and two alpha(1->2) linkages with alpha anomeric configuration at the reducing end.
The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl</smiles> is a member of the class of pentachlorobenzenes that is benzene in which five of the hydrogens are replaced by chlorines. Now classed as a persistent organic pollutant under the Stockholm Convention. It has a role as a persistent organic pollutant.
The molecule <smiles>Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1</smiles> is an aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has the role of anticoronaviral agent. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound . It is also related to or classified as aminopyrimidine, 1,3-thiazoles, N-arylpiperazine, N-(2-hydroxyethyl)piperazine, secondary amino compound, tertiary amino compound.
The molecule <smiles>C1COCCN1CCN2C=NC3=C(C2=N)C(C4=C(O3)C5=CC=CC=C5C=C4)C6=CC=CC=C6</smiles> is LSM-26445. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O</smiles> is A broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup. It has the role of antibacterial drug. It is also related to or classified as carbapenems . It is also related to or classified as beta-lactam antibiotic allergen.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC</smiles> is a phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. It is a phosphatidylcholine 28:0 and a dodecanoate ester. It derives from a hexadecanoic acid.
The molecule <smiles>C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl</smiles> is a 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (R)-enantiomer of diclofop. It has a role as a phenoxy herbicide. It is an enantiomer of a (S)-diclofop.
The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)O)N(C3=O)C</smiles> is 2-[(2R,4aR,12aR)-5-methyl-8-[[(5-methyl-3-isoxazolyl)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC=C4)F</smiles> is 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)NC=O</smiles> is an UDP-amino sugar. It has a role as an Escherichia coli metabolite. It derives from an UDP-4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of an UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-).
The molecule <smiles>CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O</smiles> is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemotherapy. It has a role as a metabolite, a non-narcotic analgesic, a hallucinogen, a cannabinoid receptor agonist and an epitope. It is a diterpenoid, a benzochromene, a polyketide and a phytocannabinoid.
The molecule <smiles>COC1=CC=C(C=C1)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)C(=O)O)O)OS(=O)(=O)O)O)O</smiles> is a beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-docosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.
The molecule <smiles>C(#CC(=O)N)C(=O)N</smiles> is a dicarboxylic acid diamide resulting from the formal condensation of both of the carboxy groups of butynedioic acid with ammonia. An antibacterial agent produced by Streptomyces chibaensis. It has a role as an antimicrobial agent, an antibacterial agent, a metabolite and a pesticide. It is a ynamide, a dicarboxylic acid diamide and a primary carboxamide. It derives from a butynedioic acid.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[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]5NC(C)=O)[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](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=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]1O</smiles> is A branched amino nonasaccharide consisting of a tetrasaccharide backbone of N-acetyl-beta-D-glucosaminyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues all linked sequentially (1->4), in which the mannosyl residue carries via a (1->6) linkage an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl trisaccharide unit, as well as an N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide unit via a (1->3) linkage. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>OCc1cccc2ccccc12</smiles> is A naphthylmethanol that is methanol in which one of the hydrogens of the methyl group is replaced by a naphthalen-1-yl group. It has the role of mouse metabolite. It is also related to or classified as naphthylmethanol .
The molecule <smiles>CC(C)(CO)C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-dehydropantoic acid.
The molecule <smiles>C(CCN)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)C(=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a beta-D-glucoside that is the 5-aminopentyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is a beta-D-glucoside and a trisaccharide derivative.
The molecule <smiles>CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)NC3=CC4=C(C=C3)OCO4)C</smiles> is N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@H]([C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)O)O[C@@H]3C[C@@](O[C@@H]([C@@H]3O)[C@@H](CO)O)(C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)O)O)[C@@H](CO)O)O)O</smiles> is a six-membered oligosaccharide phosphate antigen consisting of four 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a branched sequence, with two phosphate groups attached. It has a role as an epitope. It is an oligosaccharide phosphate and a glucosamine oligosaccharide.
The molecule <smiles>SC1(N(C(=O)C2(S)CC=3C(N2C1=O)C(O)C=CC3)C)CO</smiles> is Reduced gliotoxin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[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]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide made up from four N-acetyl-beta-D-glucosamine residues, two alpha-D-mannose residues, one beta-D-mannose residue and (at the reducing end) one N-acetyl-D-glucosamine residue. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>[H][C@@]1(CCN(C)C[C@H]1O)C1=C2OC(C)=CC(=O)C2=C(O)C=C1O</smiles> is A member of the class of chromones that is 4H-chromen-4-one in which the hydrogens at positions 2,5,7 and 8 are replaced by methyl, hydroxy, hydroxy, and (3S,4R)-3-hydroxy-1-methylpiperidin-4-yl groups, respectively. It is an alkaloid initially isolated from Amoora rohituka and is a precursor of the anti-cancer compound flavopiridol. It has the role of antineoplastic agent. It has the role of anticholesteremic drug. It has the role of anti-ulcer drug. It has the role of anti-inflammatory agent. It has the role of antileishmanial agent. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as alkaloid . It is also related to or classified as chromones, resorcinols, hydroxypiperidine, tertiary amino compound.