mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[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)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)N)O)N)O)N)O)N)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]6[C@]7(NC(N[C@]7(CS6)[H])=O)[H])=O)=O)N)O</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 also related to or classified as biotins, pentasaccharide derivative.
The molecule <smiles>OC([C@@H](N)CSC(=O)C1=CC=CC=C1N)=O</smiles> is an L-cysteine derivative obtained by formal condensation of the carboxy group of anthranilic acid with the side-chain thiol group of L-cysteine. Its functional parent is anthranilic acid. It is also related to or classified as thioester . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-cysteine derivative.
The molecule <smiles>CCCCCCCC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a leukotriene anion that is the conjugate base of leukotriene D3 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a dicarboxylic acid monoanion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(CO[N+](=O)[O-])O)O[N+](=O)[O-]</smiles> is a dinitroglycerol that is glycerol in which both of the primary hydroxy groups have been converted to the corresponding nitrate estes. It has a role as a vasodilator agent. It is a dinitroglycerol and a secondary alcohol.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol where oleoyl and linoleoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a linoleic acid.
The molecule <smiles>C1[C@H]([C@H]([C@@H](C(O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a disaccharide consisting of alpha-D-glucopyranose and D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-glucose and a D-arabinopyranose.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an amino trisaccharide consistinng of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and D-galactopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-alpha-D-GlcpNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(C[N+]3(CCC=4C5=C(C=CC(=C5)O)NC42)[H])[H])CC)[H])[H]</smiles> is A tertiary ammonium ion resulting from the protonation of the tertiary amino group of noribogaine. It is a conjugate acid of noribogaine. It is also related to or classified as tertiary ammonium ion .
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(C(=O)NCCC(=O)NCCSC(=O)/C(=C/CC(=O)O)/S)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2Z)-2-sulfanylpent-2-enedioic acid. It is a conjugate acid of a (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-). It is a tautomer of a 4-carboxy-2-thioxobutanoyl-CoA.
The molecule <smiles>[H][C@@]1([NH3+])CO[N-]C1=O</smiles> is A zwitterion resulting from the transfer of a proton from the ring nitrogen to the primary amino group of D-cycloserine. The major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O</smiles> is an anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as 1,3-benzoxazoles.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(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 in which the 3-hydroxy fatty acyl group is specified as 3-hydroxydocosanoyl. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 3-hydroxydocosanoic acid. It is a conjugate acid of a 3-hydroxydocosanoyl-CoA(4-).
The molecule <smiles>CC(=CCC1=C(C=C2C(=C1OC)C=C(O2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a member of the class of 1-benzofurans which consists of 1-benzofuran substituted by methoxy groups at positions 4 and 6, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as an antibacterial agent and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether and a member of resorcinols. It derives from a hydride of a 1-benzofuran.
The molecule <smiles>CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1</smiles> is 3-(5-chlorobenzoxazol-2-yl)-7-diethylaminocoumarin. It has the role of fluorochrome. It is also related to or classified as 1,3-benzoxazoles, 7-aminocoumarins.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)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)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O)O</smiles> is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(CO)N)O</smiles> is an aminodiol that is icosane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2. It is an aminodiol and a sphingoid. It derives from an icosane.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C</smiles> is an enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units. It has a role as an antimicrobial agent.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C[C@@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and 8-epi-prostaglandin F2alpha respectively. It derives from an 8-epi-prostaglandin F2alpha and a hexadecanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as docosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a docosanoic acid. It is a conjugate acid of a N-docosanoylglycinate.
The molecule <smiles>[NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is zwitterionic form of D-tryptophan 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 tryptophan zwitterion .
The molecule <smiles>C1=CC=C(C=C1)C(N)P(=O)(O)O</smiles> is a member of the class of phosphonic acids that is phosphonic acid having a amino(phenyl)methyl group attached to the phosphorus. It is a member of benzenes, a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid.
The molecule <smiles>CCCCCCCC(=O)SC[C@@H](C(=O)O)N</smiles> is an L-cysteine derivative obtained by formal condensation of the carboxy group of octanoic acid with the side-chain thiol group of L-cysteine. It is a L-cysteine derivative, a non-proteinogenic L-alpha-amino acid and a thioester. It derives from an octanoic acid.
The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O</smiles> is A C20-gibberellin that is gibberellin A12 in which the carboxy group at position 10 has been reduced to the corresponding aldehyde. Its functional parent is gibberellin A12. It is a conjugate acid of gibberellin A12 aldehyde(1-). It is also related to or classified as aldehyde . It is also related to or classified as C20-gibberellin.
The molecule <smiles>O1[C@@H]([C@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> is A trisaccharide that is lactose in which the hydroxy group at the 4' position has been converted into the corresponding beta-L-fucopyranoseide. Its functional parent is lactose. It is also related to or classified as trisaccharide.
The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])NC(=O)C</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-leucine: major species at pH 7.3. It is a conjugate base of a N-acetyl-L-leucine. It is an enantiomer of a N-acetyl-D-leucinate.
The molecule <smiles>C1=C([C-]=C(C=[N+]1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)[S-])C(=[SH+])O.[Ni]</smiles> is a nickel coordination entity obtained by complexation of nickel(II) with pyridinium-3,5-bisthiocarboxylic acid mononucleotide. It has a role as a cofactor. It is a nickel coordination entity, a pyridine nucleotide and a nucleoside 5'-monophosphate. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a Ni(II)-pyridinium-3,5-bisthiocarboxylate mononucleotide(1-).
The molecule <smiles>C[C@H](/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate.
The molecule <smiles>C[C@H]1[C@@H]([C@H](C[C@]2([C@@H]1C3=CC=C4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a triterpenoid saponin that is (2alpha,3beta,21beta)-ursa-9(11),12-diene-2,3,21,30-tetrol attached to beta-D-glucopyranosyl residues at positions 21 and 30 respectively via glycosidic linkages. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a diol and a beta-D-glucoside. It derives from a hydride of an ursane.
The molecule <smiles>COc1cccc2c1cc([N+]([O-])=O)c1c(cc3OCOc3c21)C(O)=O</smiles> is an aristolochic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic. It has the role of metabolite. It has the role of mutagen. It has the role of carcinogenic agent. It has the role of nephrotoxin. It is also related to or classified as aristolochic acids . It is also related to or classified as aromatic ether, monocarboxylic acid, C-nitro compound, organic heterotetracyclic compound, cyclic acetal.
The molecule <smiles>COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H](/C(=C\\CO)/C5)C6=CCC(=O)N2[C@H]46)[O-])OC</smiles> is a monoterpenoid indole alkaloid with formula C23H26N2O5, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, an aromatic ether and a tertiary amine oxide.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)[NH3+])O)O)[NH3+]</smiles> is an ammonium ion resulting from the protonation of all three amino groups of paromamine. The major species at pH 7.3. It is a conjugate acid of a paromamine.
The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C[C@H](C5=CC=CC=C5)N)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C</smiles> is a taxane diterpenoid that is 3'-N-debenzoyltaxol which is lacking the 2-hydroxy group. It has a role as a metabolite. It is an acetate ester, a primary amino compound, a taxane diterpenoid and a tetracyclic diterpenoid. It derives from a 3'-N-debenzoyltaxol. It is a conjugate base of a 3'-N-debenzoyl-2'-deoxytaxol(1+).
The molecule <smiles>CC(=O)C1=CC=C(C=C1)OC</smiles> is a member of the class of acetophenones that is acetophenone substituted by a methoxy group at position 4. It is a monomethoxybenzene and a member of acetophenones.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C</smiles> is malachite green isothiocyanate. It has the role of fluorochrome. It is also related to or classified as organic perchlorate salt.
The molecule <smiles>C1=CC2=C(C=C1F)C(=CN2)CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a fluoro group. It is a tryptophan derivative, an organofluorine compound and a non-proteinogenic alpha-amino acid.
The molecule <smiles>C/C(=C/C=C/C1=CC=CC=C1)/C(=C\\OC)/C(=O)OC</smiles> is an enoate ester that is the methyl ester of (2E,3Z,5E)-2-(methoxymethylene)-3-methyl-6-phenylhexa-3,5-dienoic acid. It has a role as a fungal metabolite and an antifungal agent. It is an enoate ester and an enol ether.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9R,10R)-16-(dimethylamino)-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]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O</smiles> is a C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has a role as a progestin. It is a 20-oxo steroid, a 16alpha-hydroxy steroid, a 17-hydroxy steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule <smiles>[C@@H]1(COC([C@@H]1CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C=C2)=O)CC4=CC(OC)=C(O)C=C4</smiles> is A lignan that is (-)-matairesinol in which one of the phenolic hydroxy groups has been replaced by a beta-D-glucosyl residue. It has the role of plant metabolite. Its functional parent is (-)-matairesinol. It is also related to or classified as guaiacols . It is also related to or classified as beta-D-glucoside . It is also related to or classified as lignan . It is also related to or classified as gamma-lactone . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (omega-1)-hydroxy group of (3R,22R)-3,22-dihydroxytricosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R,22R)-3,22-dihydroxytricosanoic acid.
The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1C4=CCC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15</smiles> is a bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a bisindole alkaloid and a ring assembly.
The molecule <smiles>C[C@@H](O)CO</smiles> is (R)-propane-1,2-diol. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as propane-1,2-diol .
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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@@H]([C@H](O[C@H]([C@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O</smiles> is a branched amino decasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=NC7=C6N=C(NC7=O)N)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=NC1=C(N=CN=C19)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)O)O</smiles> is a synthetic RNA fragment comprised of five adenosine, seven guanosine, five uridine and eight cytidine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-G-U-C-U-C-C-A-C-U-C-G-A-G-U-G-U-C-C-G-A-G-C-G.
The molecule <smiles>CNCC(O)=O</smiles> is A N-alkylglycine that is the N-methyl derivative of glycine. It is an intermediate in the metabolic pathway of glycine. It has the role of glycine transporter 1 inhibitor. It has the role of glycine receptor agonist. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of sarcosinate.   It is also related to or classified as N-alkylglycine . It is also related to or classified as N-methyl-amino acid, N-methylglycines.
The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O</smiles> is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It is an erythromycin and a cyclic ketone. It derives from an erythronolide A. It is a conjugate base of an erythromycin A(1+).
The molecule <smiles>C[C@H](CC/C=C(\\C)/CCC(C)C(=C)C)/C=C/[C@@](C)(CC/C=C(\\C)/CCC(C)C(=C)C)C=C</smiles> is a triterpenoid obtained by methylation at positions 3 and 20 of C30-botryococcene with concomitant double bond migration. It has a role as a metabolite. It derives from a C30 botryococcene.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OCCCCN)O)O)O</smiles> is a glycoside that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by a 4-aminobutyl group. A synthetic version of the beta-xylosyl glycoside (BXG) epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an epitope. It is a glycoside and a xylose derivative. It derives from a beta-D-xylose.
The molecule <smiles>CC1(C2=C(C=CC(=C2)OS(=O)(=O)C)OC1=O)C</smiles> is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a methanesulfonate ester, a member of 1-benzofurans and a gamma-lactone.
The molecule <smiles>C[C@@]\\1([C@@H](C2=N/C1=C\\C3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(C2)N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O</smiles> is the first intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which one methyl group has been introduced at position 2 of the tetrapyrrole framework. It is a conjugate acid of a precorrin-1(8-).
The molecule <smiles>COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O</smiles> is A lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). It has the role of angiogenesis inhibitor. It has the role of anti-asthmatic agent. It has the role of plant metabolite. It has the role of phytoestrogen. It is also related to or classified as lignan .  It is also related to or classified as gamma-lactone . It is also related to or classified as polyphenol.