mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC=C4</smiles> is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a D-phenylalanine derivative. It is an enantiomer of a N-benzoyl-L-phenylalanine 2-naphthylamide.
The molecule <smiles>O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])C</smiles> is A pentacyclic diterpenoid with formula C31H52O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as ether .  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>N.N.Cl[Pt+2]Cl</smiles> is a diamminedichloroplatinum compound in which the two ammine ligands and two chloro ligands are oriented in a cis planar configuration around the central platinum ion. An anticancer drug that interacts with, and forms cross-links between, DNA and proteins, it is used as a neoplasm inhibitor to treat solid tumours, primarily of the testis and ovary. Commonly but incorrectly described as an alkylating agent due to its mechanism of action (but it lacks alkyl groups). It has a role as an antineoplastic agent, a photosensitizing agent, a cross-linking reagent, a genotoxin, a nephrotoxin and a mutagen.
The molecule <smiles>C[C@@H]1C(=C)[C@@H]([C@@]2(C([C@]1(C(=C2C)C)C)C)C)C</smiles> is a carbobicyclic compound that is bicyclo[3.2.1]oct-6-ene which is substituted by a methylene group at position 3 and by methyl groups at the 1,2,4,5,6,7, and 8-anti positions. It is the major volatile component released by the rhizobacterium Serratia odorifera. It has a role as a bacterial metabolite. It is a sesquiterpene, a carbobicyclic compound, an olefinic compound and a volatile organic compound.
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)N)O)O)OP(=O)(O)O</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 ribose monophosphate and a ribosylamine. It is a conjugate acid of a 5-phosphonato-D-ribosylaminium(1-).
The molecule <smiles>CCCCCCC(=O)C</smiles> is a methyl ketone that is octane substituted by an oxo group at position 2. It has a role as a metabolite.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\CCCC(=O)O)O</smiles> is a HETE having an (8R)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,9,11,14-tetraenoic acid. It is an enantiomer of an 8(S)-HETE.
The molecule <smiles>C1(=O)C(=C(C2=CC=C(C=C2)O)OC3=C1C(O)=CC(=C3)OC)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonol oxoanion .
The molecule <smiles>C1[C@H]([C@@H](C([C@@H]([C@H]1N=C(N)N)O)O)O)N=C(N)N</smiles> is an amino cyclitol that is streptidine in which the hydroxy group between the two guanidino groups is replaced by hydrogen. It is an amino cyclitol, a member of guanidines and a triol. It derives from a streptidine.
The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])[NH3+]</smiles> is a zwitterion that is derived from LL-2,6-diaminopimelic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups. It has a role as an Escherichia coli metabolite. It is a tautomer of a LL-2,6-diaminopimelic acid.
The molecule <smiles>CCC(C(=O)CC)O</smiles> is a hexanone that is hexan-3-one substituted by a hydroxy group at position 4. It is a secondary alcohol, a secondary alpha-hydroxy ketone and a hexanone.
The molecule <smiles>O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CCC(C4)(C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])C</smiles> is A pentacyclic diterpenoid with formula C31H52O2, originally isolated from the leaves of Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as ether .  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C[C@@H](CCC=C(C)C)CC(=O)O</smiles> is a citronellic acid that has (S)-configuration. It is a conjugate acid of a (S)-citronellate. It is an enantiomer of a (R)-citronellic acid.
The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C/C=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C/C=C\\5/N(C6=CC=CC=C6S5)C.[I-].[I-].[I-].[I-]</smiles> is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a BoBo-3(4+).
The molecule <smiles>C=CC(=O)N1CCN(CC1)C(=O)C=C</smiles> is 1-[4-(1-oxoprop-2-enyl)-1-piperazinyl]-2-propen-1-one. It is also related to or classified as tertiary carboxamide . It is also related to or classified as N-acylpiperazine.
The molecule <smiles>[2H]C([2H])([2H])C(=O)NC([2H])([2H])C([2H])([2H])C1=CNC2=C1C=C(C=C2)O</smiles> is 2,2,2-trideuterio-N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide. Its functional parent is serotonin. It is also related to or classified as secondary carboxamide . It is also related to or classified as deuterated compound, hydroxyindoles.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCC)O</smiles> is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-O-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine; major species at pH 7.3. It derives from a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(lauroyl)-lipid IVA; major species at pH 7.3. It is also related to or classified as a (Kdo)2-(acyl)-lipid IVA(6-) . It is also related to or classified as lipid A oxoanion.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)CC=O</smiles> is dianion of 2-deoxy-D-ribose 5-phosphate arising from deprotonation of the phosphate OH groups; major product at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1(O)=C(C(=C(C(=C1)Cl)Cl)Cl)Cl</smiles> is A tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 5. It has the role of xenobiotic metabolite. It is also related to or classified as tetrachlorophenol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)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]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O)NC(=O)C)CO)O)O</smiles> is a amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCC(C)CCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is hexadecanoic acid (palmitic acid) substituted by a methyl group at position 14. It has a role as a plant metabolite and a mammalian metabolite. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid.
The molecule <smiles>O[C@H]1[C@]2([C@]([C@]3(C(=C4[C@@](CC3)(CCC(C4)(C)C)C)C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H]</smiles> is A pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as diol .  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CC(C)(C)[NH2+]CC(COC1=CC=CC2=C1CCC(=O)N2)O.[Cl-]</smiles> is a hydrochloride. It has a role as an antiglaucoma drug, an antihypertensive agent, an anti-arrhythmia drug and a beta-adrenergic antagonist. It contains a carteolol(1+).
The molecule <smiles>C1CNCC(=C1)C(=O)O</smiles> is a alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has a role as a plant metabolite and a GABA reuptake inhibitor. It is a beta-amino acid, a tetrahydropyridine, an alpha,beta-unsaturated monocarboxylic acid, a pyridine alkaloid and a secondary amino compound.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN</smiles> is a dipeptide that is the N-(beta-alanyl) derivative of L-histidine. It has a role as an anticonvulsant, an antioxidant, an antineoplastic agent, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine zwitterion.
The molecule <smiles>CCN(C(=O)C=CC)c1ccccc1C</smiles> is an enamide resulting from the formal condensation of crotonic acid with N-ethyl-2-methylaniline. A colourless or pale yellow oily liquid, it is used in the treatment of pruritus (itching) by producing a counter-irritation: as it evaporates from the skin, it produces a cooling effect that diverts attention away from the itching. It has also been used as an acaricide in the treatment of scabies, though more effective drugs are usually preferred. It has the role of antipruritic drug. It has the role of scabicide. It is also related to or classified as tertiary carboxamide . It is also related to or classified as enamide .
The molecule <smiles>C1C2=CC(C[C@@H]([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)O)=O</smiles> is A C19-steroid that is testosterone carrying an additional hydroxy substituent at the 1alpha-position. Its functional parent is testosterone.  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo steroid . It is also related to or classified as C19-steroid, androstanoid, 1-hydroxy steroid.
The molecule <smiles>C(CC[NH+](CCC[NH3+])CCC[NH3+])C[NH3+]</smiles> is an organic cation obtained by protonation of the four amino groups of N(4)-aminopropylspermidine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N(4)-aminopropylspermidine.
The molecule <smiles>CCOC(=O)NCCC1=CC(=C(C=C1)OC(=O)OCC)OC(=O)OCC</smiles> is carbonic acid [4-[2-(ethoxycarbonylamino)ethyl]-2-ethoxycarbonyloxyphenyl] ethyl ester. It is also related to or classified as aromatic ether.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O)O)O</smiles> is 2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1-benzopyran-4-one. It is a conjugate acid of 3',4',8-trihydroxyflavone-7-olate. It is also related to or classified as flavones .
The molecule <smiles>CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C(C3=CC2=O)(C)C)O)C</smiles> is a diterpenoid that is podocarpa-5,8,11,13-tetraen-7-one substituted by hydroxy groups at positions 3 and 12 and a methyl group at position 13 (the 3beta stereoisomer). Isolated from Securinega suffruticosa, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enone, a carbotricyclic compound, a secondary alcohol, a member of phenols, a diterpenoid and an aromatic ketone.
The molecule <smiles>CN(C)CCCN(C1=CC=CC=C1)C2=CC(=CC=C2)Cl</smiles> is N'-(3-chlorophenyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CCC(=O)C4)C</smiles> is an androstanoid having a double bond at C-5, an oxo group at C-3 and a hydroxy group with beta-configuration at C-17. It is an androstanoid, a C19-steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(5)-steroid.
The molecule <smiles>CC(=O)Nc1nnc(s1)S(N)(=O)=O</smiles> is acetazolamide. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor. It has the role of diuretic. It has the role of anticonvulsant. It is a conjugate acid of acetazolamide(1-). It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as sulfonamide . It is also related to or classified as thiadiazoles.
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)C4=CC=C(O4)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 5-hydroxy-2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxyfuran moiety. It is a conjugate base of a 5-hydroxy-2-furoyl-CoA.
The molecule <smiles>[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O</smiles> is d-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It has the role of Escherichia coli metabolite. It is a conjugate acid of D-glycero-D-manno-heptose 1,7-bisphosphate(4-). It is also related to or classified as aldoheptose phosphate.
The molecule <smiles>C([N+](C)([O-])C)CCCCCCCCC</smiles> is A tertiary amine oxide that is the N-oxide of N,N-dimethyldecan-1-amine. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as tertiary amine oxide .
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)O)N)C(=O)O)C(=O)O)N</smiles> is a tripeptide comprising L-alanyl, gamma-D-glutamyl and meso-diaminopimelic acid residues in a linear sequence. It is a conjugate acid of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-).
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a monosaccharide derivative that is (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol having an alpha-D-glucosyl residue attached at position 4. It has a role as a metabolite. It is a monosaccharide derivative and an alpha-D-glucoside. It derives from an alpha-D-glucose and a duvoglustat.
The molecule <smiles>CC(C)(C)OC(=O)C1=CC(=C(C=C1)O)OC</smiles> is a benzoate ester that is tert-butyl benzoate that carries a methoxy group at position 3 and a hydroxy group at position 4 of the phenyl ring. It is a tert-butyl ester, a benzoate ester, a phenol and a monomethoxybenzene.
The molecule <smiles>O[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](C[C@H]([C@@H]2O)[NH3+])[NH3+])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@@H]([C@@H]4O)O)(=O)[O-])O)[NH3+]</smiles> is 4'-adenylylribostamycin(3+). Its functional parent is ribostamycin(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CSCCC/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of any (E)-1-(glycyl-L-cystein-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3.
The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1NC(=O)CCC(N)=O</smiles> is A diterpenoid having an aconitane skeleton bearing multiple substituents. It is also related to or classified as diterpenoid . It is also related to or classified as carboxylic ester . It is also related to or classified as dicarboxylic acid diamide.
The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O</smiles> is a prostaglandins I. It derives from a prostaglandin I2. It is a conjugate acid of a 15-dehydro-prostaglandin I2(1-).
The molecule <smiles>CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is octanoyl-CoA. Its functional parent is (S)-3-hydroxyoctanoic acid. It is a conjugate acid of (S)-3-hydroxyoctanoyl-CoA(4-). It is also related to or classified as (S)-3-hydroxyacyl-CoA . It is also related to or classified as 3-hydroxy fatty acyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-dimyristoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a dimyristoyl phosphatidic acid.
The molecule <smiles>CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O</smiles> is a 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 17beta positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with delayed bone growth. It has a role as an anabolic agent. It is a tertiary alcohol and a 17beta-hydroxy steroid.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]</smiles> is an androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.. It has the role of androgen. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite.  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C19-steroid, androstanoid.
The molecule <smiles>C([C@@H]([C@@H](C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is a isocitrate(3-) that is the conjugate base of D-erythro-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a D-erythro-isocitric acid. It is an enantiomer of a L-erythro-isocitrate(3-).
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate.
The molecule <smiles>COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(OC)=C2O</smiles> is A trimethoxyflavone that is scutellarein in which the hydroxy groups at positions 4', 6, and 7 are replaced by methoxy groups. It has the role of autophagy inducer. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. It has the role of antilipemic drug. It has the role of immunomodulator. It has the role of neuroprotective agent. It has the role of apoptosis inhibitor. It has the role of plant metabolite. Its functional parent is scutellarein. It is also related to or classified as trimethoxyflavone, monohydroxyflavone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]3[C@H]2OP(=O)(O3)O)O)O)O)N)O)O)O</smiles> is a myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position. It has a role as an epitope. It is a monosaccharide derivative, a myo-inositol cyclic phosphate and a D-glucosaminide. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion.
The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C(N=C(N)C=C1)=O</smiles> is 4'-cytidylylkanamycin A(3+). Its functional parent is kanamycin A(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(C)([C@H](C(=O)O)N1C=CN=C1CC2=CC=CC=C2)S</smiles> is a monocarboxylic acid that is D-penicillamine in which the amino group has been replaced by a consisting 2-benzyl-1H-imidazol-1-yl moiety. It is a member of imidazoles, a monocarboxylic acid, a thiol and a non-proteinogenic alpha-amino acid. It derives from a D-penicillamine.
The molecule <smiles>OC=1C=C2[C@]3(C([C@@]4([C@]([C@]5([C@@](CC4)(CC[C@](C5)(C(=O)O)C)C)[H])(CC3)C)C)=CCC2=C(C1O)C)C</smiles> is A pentacyclic triterpenoid with formula C29H40O4, originally isolated from the root bark of Tripterygium regelii. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid, benzenediols.
The molecule <smiles>C([C@@H](C(=O)O)N)Cl</smiles> is a 3-chloroalanine that has R configutation at the chiral centre. It is a L-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-D-alanine. It is a tautomer of a 3-chloro-L-alanine zwitterion.
The molecule <smiles>[H]OS([O-])(=O)=O</smiles> is hydrogensulfate. It is a conjugate acid of sulfate. It is also related to or classified as sulfur oxoanion.
The molecule <smiles>[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O</smiles> is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-D-manno-heptose 1,7-bisphosphate. It is also related to or classified as aldoheptose phosphate, organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)OP(=O)(O)OCCN)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a branched pentasaccharide phosphate made up from a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester.
The molecule <smiles>C1=C(C=C(C(=C1O)O)SC[C@H](C(=O)O)N)CCN</smiles> is (2S)-2-amino-3-[[5-(2-aminoethyl)-2,3-dihydroxyphenyl]thio]propanoic acid. It is also related to or classified as phenols . It is also related to or classified as L-cysteine derivative.