mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC[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,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoic 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,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA(4-).
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A disaccharide composed of two 2-acetamido-2-deoxy-D-galactopyranose residues joined by a (1->3) glycosidic bond. It is also related to or classified as partially-defined glycan, acetamides, amino disaccharide, galactosamine oligosaccharide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide that consists of N-acetyl-beta-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4; beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the configuration at the anomeric centre of the reducing-end residue is beta. It has the role of epitope. It is also related to or classified as beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc .
The molecule <smiles>CCCCC/C=C\\CC(=O)CC/C=C/C=C\\[C@H](CCCC(=O)O)O</smiles> is a hydroxy polyunsaturated fatty acid that is (6Z,8E,14Z)-icosatrienoic acid carrying hydroxy and oxo substituents at positions 5 and 12 respectively. It is a nonclassic icosanoid, a long-chain fatty acid, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 10,11-dihydro-12-oxoleukotriene B4(1-).
The molecule <smiles>CCCCCCCCCC/C=C(\\[C@@H](C(=O)C)O)/C(=O)OC</smiles> is an enoate ester obtained by the formal condensation (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoic acid with methanol. Isolated from Lindera aggregata, it exhibits apoptotic activity against human hepatoma hep G2 cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, a ketone, a secondary alcohol and a secondary alpha-hydroxy ketone.
The molecule <smiles>CCCCCCCCCCCCCC=C</smiles> is an unbranched fifteen-carbon alkene with one double bond between C-1 and C-2. It has a role as a mammalian metabolite.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC</smiles> is A phosphatidylcholine 24:0 in which the acyl groups at positions 1 and 2 are specified as lauroyl (dodecanoyl). It has the role of LRH-1 agonist. It is also related to or classified as phosphatidylcholine 24:0 . It is also related to or classified as dodecanoate ester .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A trisaccharide derivative that consists of D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, trisaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of hexadecanoic acid. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a S-hexadecanoyl-4'-phosphopantetheine(2-).
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as tetradecanoyl (myristoyl). It is a conjugate base of a N-tetradecanoylsphingosine 1-phosphate.
The molecule <smiles>CC(=C)CCOP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the trianion of isopentenyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as an epitope, a phosphoantigen, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an isopentenyl diphosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It is also related to or classified as Man-1-6-Ins-1-P-Cer(d20:0)(1-) .
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/C4=CC=CC=C4)/CC(=O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-benzylidenesuccinic acid. It is a conjugate acid of an (E)-2-benzylidenesuccinyl-CoA(5-).
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#26 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#26 and a (3R)-3,15-dihydroxypentadecanoic acid.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C</smiles> is a cholestanoid that is 5alpha-cholesta-8-en-3beta-ol bearing two additional methyl substituents at position 4. It has a role as a mouse metabolite. It is a 3beta-sterol, a cholestanoid and a tetracyclic triterpenoid.
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 beta-D-galactopyranosyl-(1->4)-D-galactopyranose with a beta-configuration at the reducing end anomeric center. It has a role as a bacterial metabolite.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A trisaccharide derivative that consists of 6-sulfated D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, trisaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a long-chain fatty acid that is stearic (octadecanoic) acid substituted at position 2 by a hydroxy group. It has a role as a human metabolite. It is a 2-hydroxy fatty acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 2-hydroxyoctadecanoate.
The molecule <smiles>CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4CC=C(C)C)O)O)C</smiles> is a member of the class of pterocarpans that is 3,9-dihydroxypterocarpan substituted with prenyl groups at positions 4 and 10 (the 6aR,11aR stereoisomer). Isolated from Erythrina stricta and Erythrina zeyheri, it exhibits antibacterial, antimycobacterial, antiplasmodial and cytotoxic activities. It has a role as an antibacterial agent, an antineoplastic agent, an antiplasmodial drug and a plant metabolite. It is a member of pterocarpans and a member of phenols. It derives from a (6aR,11aR)-3,9-dihydroxypterocarpan.
The molecule <smiles>CC(C)CC(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N</smiles> is 3-methyl-1-hydroxybutylthiamine diphosphate. It is also related to or classified as thiamine phosphate, 1,3-thiazolium cation.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NCCCCCCNC(=O)[C@H](C(C5=CC=CC=C5)C6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)[C@H](C8CCCCC8)NC(=O)[C@H](C)NC)NC</smiles> is a polyamide consisting of hexane-1,6-diamine having a 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalanyl moiety attached to both nitrogens. It derives from a methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate.
The molecule <smiles>OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)C=O</smiles> is A glycosylarabinose consisting of aldehydo-D-arabinose having a beta-D-galactopyranosyl residue at the 3-position. It is also related to or classified as glycosylarabinose.
The molecule <smiles>[Zn+2].S(=O)([O-])([O-])=O.O.O.O.O.O.O</smiles> is A hydrate that is the hexahydrate form of zinc sulfate. It is also related to or classified as hydrate, metal sulfate.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O</smiles> is A glycosylglucose derivative that is beta-lactose bearing two sulfo substituents at position 3 of the galactosyl residue and position 6 of the glucose. It has the role of epitope. Its functional parent is beta-lactose. It is also related to or classified as oligosaccharide sulfate, glycosylglucose derivative.
The molecule <smiles>CN(C(=S)C1=CC=CC=C1)NC(=O)CC(=O)NN(C)C(=S)C2=CC=CC=C2</smiles> is a carbohydrazide obtained by formal condensation of the carboxy groups of malonic acid with the hydrino groups of two molar equivalents of N-methylbenzenecarbothiohydrazide It has a role as an antineoplastic agent and an apoptosis inducer. It is a carbohydrazide and a thiocarbonyl compound. It derives from a malonic acid.
The molecule <smiles>OC(=O)CCCCC#CCC#CCC#CCC#CCC#CCCCCC</smiles> is 6,9,12,15,18-Tetracosapentaynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C(=N)=[Te]</smiles> is a hydracid. It is a conjugate acid of a tellurocyanate. It is a tautomer of a tellurocyanic acid.
The molecule <smiles>CCC(C)CCCCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid comprising tetradecanoic acid carrying a 12-methyl substituent. It is a long-chain fatty acid and a branched-chain saturated fatty acid.
The molecule <smiles>CS(=O)CCCC(=NO)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-(methylsulfinyl)butanethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O</smiles> is an amino disaccharide composed of 3-sulfated beta-D-galactose and N-acetyl-beta-D-glucosaminyl residues in beta-(1->3) linkage. It has the role of epitope. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>CC(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-hydroxybutyryl-L-carnitine in which the acyl group is specified as 3-hydroxybutyryl. It is an O-hydroxybutyryl-L-carnitine and a hydroxy-fatty acyl-L-carnitine. It derives from a 3-hydroxybutyric acid.
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/CC1=CC=CC=C1O)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 2-polyprenylphenol in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It has a role as an Escherichia coli metabolite.
The molecule <smiles>CC(=CCC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C</smiles> is a polyprenol diphosphate having (Z,Z,Z)-geranylgeraniyl (nerylneryl) as the polyprenyl component. It derives from a (Z,Z,Z)-geranylgeraniol. It is a conjugate acid of a nerylneryl diphosphate(3-).
The molecule <smiles>NCC(O)CCC(N)C([O-])=O</smiles> is the alpha-amino-acid anion formed by proton loss from the carboxy group of 5-hydroxylysine. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O</smiles> is an amino disaccharide composed of 3-sulfated beta-D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage. It has the role of epitope. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>C1=NC2=C(N1)C(=O)NC(=O)N2</smiles> is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 7H-xanthine.
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](O[C@H]2O[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)C)O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O)CO)O)CO)CO)O)NC(=O)C)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino octasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose via a (1->4)-linkage. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino octasaccharide.
The molecule <smiles>[NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O</smiles> is the L-alpha-amino acid zwitterion formed from L-4-hydroxyglutamic semialdehyde by transfer of a proton from the carboxy to the amine group; it is the principal microspecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>O1C(O[C@@H]2OC([C@@H](O)[C@H](O)C2O)CO)[C@@H](O)[C@H](O)C(O)[C@@]1(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)=C(O)C=C5)C=C3O)[H]</smiles> is Isoorientin 3',6''-di-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[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)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)N)O)N)O)N)O)N)O)N)NC(=O)N2</smiles> is a pentasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a pentasaccharide derivative and a member of biotins.
The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=S)S1)[C@@H](COP(O)(O)=O)O2)C(=O)NC(N)=N3</smiles> is A Mo-molybdopterin cofactor that is Mo(VI)O2(OH)-molybdopterin cofactor in which one of of the oxo groups attached to molybdenum is replaced by a thioxo group. Its functional parent is Mo(VI)O2(OH)-molybdopterin cofactor. It is a conjugate acid of Mo(VI)(=O)(=S)(OH)-molybdopterin cofactor(3-). It is also related to or classified as Mo-molybdopterin cofactor.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a 3-sulfated galactosyl residue attached at the 3-position via a beta-linkage. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>CC1=C(C=CC(=C1)O)N</smiles> is a substituted aniline in which the aniline ring carries 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a member of phenols and a substituted aniline.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid anion that is the conjugate base of hyodeoxycholic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a hyodeoxycholic acid.
The molecule <smiles>O[C@H]([C@@H](CC)C)C(O)=O</smiles> is (2R,3R)-2-hydroxy-3-methylpentanoic acid. It is a conjugate acid of (2R,3R)-2-hydroxy-3-methylpentanoate. It is also related to or classified as 2-hydroxy-3-methylpentanoic acid . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid .
The molecule <smiles>CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F</smiles> is an imidazobenzodiazepine that is 4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted by a methyl, 2-fluorophenyl and chloro groups at positions 1, 6 and 8, respectively. It has a role as a GABAA receptor agonist, an anticonvulsant, an anxiolytic drug, an apoptosis inducer, an antineoplastic agent, a muscle relaxant, a sedative, a general anaesthetic and a central nervous system depressant. It is an organochlorine compound, an imidazobenzodiazepine and a member of monofluorobenzenes.
The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-]([O-])(=O)(=S)S1)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion obtained by deprotonation of the OH group attached to Mo in Mo(VI)(=O)(=S)(OH)-molybdopterin cofactor(3-); major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has the role of epitope. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
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)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O</smiles> is a disaccharide derivative that consists of hesperetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a mutagen. It is a disaccharide derivative, a member of 3'-hydroxyflavanones, a dihydroxyflavanone, a monomethoxyflavanone, a flavanone glycoside, a member of 4'-methoxyflavanones and a rutinoside. It derives from a hesperetin.
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3.
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](CCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3S)-hydroxyadipyl-CoA. It derives from an oxoacid. It is a conjugate base of a (3S)-3-Hydroxyadipyl-CoA.
The molecule <smiles>CC1=CC(=O)[C@@H]2[C@@]([C@]1(/C=C/C3=COC=C3)O)(CCCC2(C)C)C</smiles> is a labdane diterpenoid that is 15,16-epoxy-7,11,13(16)14-labdatetraen-6-one substituted by a hydroxy group at position 9. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has a role as a metabolite and an antineoplastic agent. It is a member of furans, an enone, a tertiary alcohol, a labdane diterpenoid and a member of hexahydronaphthalenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide, a Cer(d43:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)N)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N</smiles> is a carbamoylkanamycin that is tobramycin bearing a single carbamoyl substituent located at position 6'' (on the 3-aminoglucose ring). It derives from a tobramycin. It is a conjugate base of a nebramycin 5'(5+).
The molecule <smiles>[H]C(=NO)C(C)CC</smiles> is an aldoxime derived from 2-methylbutanal. Its functional parent is 2-methylbutanal. It is also related to or classified as aliphatic aldoxime .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide that consists of 6-O-sulfo-N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has the role of epitope. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>CC(=O)OCC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of O-acetyl-L-homoserine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl</smiles> is the cyclic ketal obtained by formal condensation of 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone with pentane-1,2-diol. A triazole fungicide, it is used commercially as a diastereoisomeric mixture on soft fruit (including apricots, peaches, nectarines, plums and prunes), nuts (including peanuts, pecans and almonds), mushrooms, and grasses grown for seeds. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of triazoles, a cyclic ketal, a dichlorobenzene, a conazole fungicide and a triazole fungicide.
The molecule <smiles>Oc1ccc(CC=C)cc1</smiles> is A phenylpropanoid that is phenol substituted by a prop-2-enyl group at position 4.  It is also related to or classified as phenols . It is also related to or classified as phenylpropanoid.
The molecule <smiles>Cc1ncc(C[n+]2c(C)c(CCP(O)(=O)OP(O)(O)=O)sc2C(O)CCCC(O)=O)c(N)n1</smiles> is 4-carboxy-1-hydroxybutylthiamine diphosphate. It is also related to or classified as thiamine phosphate, 1,3-thiazolium cation.
The molecule <smiles>C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl</smiles> is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a 2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl group. It is a member of imidazoles, an ether and a dichlorobenzene.
The molecule <smiles>CC[C@H](C)[C@H](N(O)O)C([O-])=O</smiles> is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-isoleucine. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N,N-dihydroxy-alpha-amino-acid anion.