mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC</smiles> is A D-galactosyl-N-acylsphingosine having sulfo groups at the 3- and 6-positions on the galactose ring and lauroyl (dodecanoyl) as the N-acyl group. It has the role of epitope. It is also related to or classified as galactosylceramide sulfate . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C</smiles> is A brassinosteroid that is campesterol bearing an additional 22S-hydroxy substituent. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as (22S)-22-hydroxy C28-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as brassinosteroid.
The molecule <smiles>[NH3+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O</smiles> is an organic cation obtained by protonation of the amino group of alpha-D-kanosamine. It is a conjugate acid of alpha-D-kanosamine. It is also related to or classified as primary ammonium ion . It is also related to or classified as organic cation.
The molecule <smiles>N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)C1</smiles> is an aminodiol that is cyclohexane-1,2-diol substituted at positions 3 and 5 by amino groups (the 1S,2S,3R,5S-diastereomer).  It is also related to or classified as diamine . It is also related to or classified as aminodiol.
The molecule <smiles>CN(C)CCCn1c(N)nc2ccc3OC[C@@H](CN(C)C)Cc3c12</smiles> is an imidazochromene that is 1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine bearing additional 3-(dimethylamino)propyl and (dimethylamino)methyl substituents at positions 1 and 8 respectively (the R-enantiomer). It is also related to or classified as tertiary amino compound, imidazochromene.
The molecule <smiles>Nc1nc(Cl)c2[nH]cnc2n1</smiles> is an  organochlorine compound that is 7H-purin-2-amine substituted by a chloro group at position 6. It is also related to or classified as 2-aminopurines . It is also related to or classified as organochlorine compound .
The molecule <smiles>NC[C@H]1O[C@H](O)[C@H](N)C[C@@H]1O</smiles> is A trideoxyhexose derivative that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups while the 3-hydroxy group is replaced by hydrogen. Its functional parent is alpha-D-glucose. It is also related to or classified as amino sugar, trideoxyhexose derivative.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(OC(=C1)[C@H](O)CO)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl unit joined via an alpha-(2->4)-linkage to a 5,6-dehydro-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl unit with an O-allyl group at the anomeric centre. It is also related to or classified as disaccharide derivative.
The molecule <smiles>CCOC(=O)c1ccccc1-c1c2ccc(OCC(O)=O)cc2oc2cc(=O)ccc12</smiles> is A carboxylic ester that is the ethyl ester of fluorescein in its ring-opened acid form and substituted on one of the oxygen functions of the xanthene nucleus by a carboxymethyl group. It has the role of fluorescent probe. Its functional parent is fluorescein (acid form). It is also related to or classified as ethyl ester . It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@@]1([H])[C@H](OC(=O)\C=C\c1ccccc1)[C@@]1(C[C@@H](OC(=O)CO)[C@@]2(C)O1)C(C)C</smiles> is A guaiane sesquiterpenoid that is isolated from the bark of Phyllanthus engleri, a plant native to Tanzania and Zimbabwe. It acts as a potent and specific inhibitor of renal cancer cell growth. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as cinnamate ester, guaiane sesquiterpenoid, glycolate ester.
The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)c1ccccc1NC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is A phorbol ester consisting of phorbol that is acylated at positions 12 and 13 by 2-(methylamino)benzoyl and acetyl groups respectively. It has the role of metabolite. It has the role of fluorescent probe. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as phorbol ester.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino pentasaccharide consisting of a chain of three alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->3) and (1->4). It has the role of epitope. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>[Cl-].CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3oc2c1)=[N+](C)C</smiles> is the chloride salt of tetramethylrosamine. Used as a red-orange fluorescent dye. It has the role of fluorochrome. It is also related to or classified as organic chloride salt.
The molecule <smiles>NCCCCCCOP(O)(O)=O</smiles> is A monoalkyl phosphate in which the alkyl group is specified as 6-aminohexyl. It is also related to or classified as monoalkyl phosphate, primary amino compound.
The molecule <smiles>[Cl-].CN(C)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](C)C</smiles> is an organic chloride salt that is the monochloride salt of malachite green cation. Used as a green-coloured dye, as a counter-stain in histology, and for its anti-fungal properties in aquaculture. It has the role of antibacterial agent. It has the role of carcinogenic agent. It has the role of teratogenic agent. It has the role of fluorochrome. It has the role of histological dye. It has the role of environmental contaminant. It has the role of antifungal drug. It is also related to or classified as organic chloride salt.
The molecule <smiles>[NH3+][Ir-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]</smiles> is an iridium coordination entity consisting of six amino groups bound to a central iridium atom. It is also related to or classified as iridium coordination entity, trivalent inorganic cation.
The molecule <smiles>Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(O)n1</smiles> is A 1,3-thiazolium cation that is the cationic form of oxythiamine pyrophosphate. It is also related to or classified as thiamine phosphate, 1,3-thiazolium cation.
The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising an N-glycoloyl-beta-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[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](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide comprising alpha-N-glycoloylneuraminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->3), to the galactosyl residue of which is also linked (1->4) an alpha-L-fucosyl residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OCC(=O)NCCNC(=O)CCCCCN1c2ccc(cc2C(C)(C)\C1=C\C=C\C=C\C1N(CC)c2ccc(cc2C1(C)C)S(O)(=O)=O)S(O)(=O)=O</smiles> is A cyanine conjugate in which digitoxigenin is connected to Cy5 via a 6-[(2-acetamidoethyl)amino]-6-oxohexyl linker. It has the role of epitope. Its functional parent is Cy5 dye. Its functional parent is digoxigenin. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as cyanine conjugate.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide consisting of a chain of three alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. The carbohydrate moiety of ganglioside GT2. It is also related to or classified as galactosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[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](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide comprising alpha-N-glycoloylneuraminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the galactosyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising an N-glycoloyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-Glcp in which the anomeric configuration of the reducing-end glucose is beta. It has the role of epitope. It is also related to or classified as alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-Glcp .
The molecule <smiles>Nc1ncnc(=O)[nH]1</smiles> is A monoamino-1,3,5-triazine that is cytosine in which the aromatic CH at position 5 is replaced by a nitrogen. It is also related to or classified as monoamino-1,3,5-triazine.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O</smiles> is A linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Gc-(2->6)-D-GalpNAc in which the anomeric configuration at the reducing end is alpha. It has the role of epitope. It is also related to or classified as alpha-Neup5Gc-(2->6)-D-GalpNAc .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O</smiles> is A linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is A dipeptide consisting of L-tyrosine substituted on nitrogen and oxygen by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It has the role of epitope. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS(O)(=O)=O)[C@@]4([H])C[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CC[C@H](C)C(C)C</smiles> is A steroid sulfate that is 5alpha-ergostane substituted by sulfate groups at positions 2, 3 and 6 (the (2beta,3alpha,6alpha stereoisomer). It has the role of metabolite. It has the role of anti-HIV-1 agent. It has the role of anti-HIV-2 agent. It is a conjugate acid of halistanol sulfate G(3-). It is also related to or classified as steroid sulfate.
The molecule <smiles>COc1cc2[nH]c3c(C)nccc3c2cc1Br</smiles> is A member of the class of beta-carbolines that is 9H-beta-carboline substituted by a bromo group at position 6, a methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has the role of anti-HIV agent. Its functional parent is harmine.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether, semisynthetic derivative.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS(O)(=O)=O)[C@@]4([H])C[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(C)C(C)(C)CC</smiles> is A steroid sulfate with anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV-1 agent. It has the role of anti-HIV-2 agent. It is a conjugate acid of halistanol sulfate F(3-). It is also related to or classified as steroid sulfate.
The molecule <smiles>NC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is A dipeptide consisting of L-asparagine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has the role of epitope. It is also related to or classified as dipeptide .
The molecule <smiles>CC(O)[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is A dipeptide consisting of L-threonine substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has the role of epitope. It is also related to or classified as dipeptide .
The molecule <smiles>Cc1nc(N)nc(N)n1</smiles> is A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying an additional methyl substituent at position 6. It is also related to or classified as diamino-1,3,5-triazine.
The molecule <smiles>NC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(cn1)-c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is A dipeptide consisting of L-histidine substituted on the alpha and tele (tele) nitrogens  by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It is also related to or classified as dipeptide .
The molecule <smiles>CCC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is A dipeptide consisting of L-norvaline substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has the role of epitope. It is also related to or classified as dipeptide .
The molecule <smiles>CN(CC(=O)N[C@@H](CCC(N)=O)C(O)=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A dipeptide consisting of sarcosine (1-methylglycine) substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has the role of epitope. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](CCCCNC(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCCC[C@H](NC(=O)CCOCCOCC(=O)NC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(N)=O</smiles> is an L-lysyl-L-glutamine dipetide in which the N(6) of the lysyl residue is linked to an acid-form fluorescein derivative and the glutamine residue carries an N-(2,4-dinitrophenyl)-L-alanine-containing substituent. It is used as a fluorescently labelled hapten. It has the role of epitope. It has the role of hapten. It is also related to or classified as dipeptide .
The molecule <smiles>NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is A dipeptide consisting of L-tryptophan substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has the role of epitope. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(N)=O</smiles> is an amino acid amide that is L-lysinamide substituted on the nitrogen at position 6 by a 2,4-dinitrophenyl group. It has the role of epitope. Its functional parent is L-lysinamide. It is also related to or classified as amino acid amide.
The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is A dipeptide consisting of L-phenylalanine nitro-substituted at C-4 of the phenyl ring and connected to L-glutamine via a peptide bond. It has the role of epitope. It is also related to or classified as dipeptide .
The molecule <smiles>NC(=O)CC[C@H](Nc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is an L-alpha-amino acid that is L-glutamine substituted at the alpha-nitrogen by a 2,4,6-trinitrophenyl group. It has the role of epitope. It is also related to or classified as L-glutamine derivative, C-nitro compound, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>NC(=O)CC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is A L-glutamine derivative that is L-glutamine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group. It has the role of epitope. It is also related to or classified as L-glutamine derivative, C-nitro compound, dicarboxylic acid monoamide.
The molecule <smiles>NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is A dipeptide consisting of L-proline substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide consisting of an alpha-sialyl residue linked (2->3) to an O-6-sulfated beta-D-galactosyl residue that in turn is linked (1->4) to an N-acetyl-beta-D-glucosaminyl residue at the reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(C)=O)O[C@@H]4[C@H](C(O[C@@H]([C@@H]4O)CO)O)NC(C)=O</smiles> is A linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-galactosamine residues in a (2->3), (1->4) and (1->3) sequence. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. Its functional parent is N-tetradecanoylsphinganine. It is also related to or classified as inositol phosphodihydroceramide(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=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]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. Its functional parent is N-eicosanoylsphinganine. It is also related to or classified as inositol phosphodihydroceramide(1-) . It is also related to or classified as Ins-1-P-Cer-A 38:0(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=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]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. Its functional parent is N-docosanoylsphinganine. It is also related to or classified as inositol phosphodihydroceramide(1-) . It is also related to or classified as Ins-1-P-Cer-A 40:0(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It is also related to or classified as inositol C20 phosphodihydroceramide(1-) . It is also related to or classified as Ins-1-P-Cer-A 36:0(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. Its functional parent is N-octodecanoylsphinganine. It is also related to or classified as inositol phosphodihydroceramide(1-) . It is also related to or classified as Ins-1-P-Cer-A 36:0(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is also related to or classified as inositol C20 phosphodihydroceramide(1-) . It is also related to or classified as Ins-1-P-Cer-A 38:0(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=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]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is also related to or classified as inositol C20 phosphodihydroceramide(1-) . It is also related to or classified as Ins-1-P-Cer-A 42:0(1-) .
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexanoyl; major species at pH 7.3. Its functional parent is N-hexadecanoylsphinganine. It is also related to or classified as inositol phosphodihydroceramide(1-) . It is also related to or classified as Ins-1-P-Cer-A 34:0(1-) .