mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=O)([C@@H](N)CC(O)=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)O</smiles> is A tripeptide composed of L-aspartic acid, glycine, and L-glutamic acid units joined in sequence. It is a conjugate acid of Asp-Gly-Glu(3-). It is also related to or classified as tripeptide .
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)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)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide that is a tridecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide units. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>O1[C@H](OP(OP(=O)(OC[C@H]2O[C@@H](N3C=CC(NC3=O)=O)[C@@H]([C@@H]2O)O)[O-])(=O)[O-])[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C([O-])=O</smiles> is A UDP-L-iduronate(2-) in which the anomeric centre of the sugar component has beta-configuration; major species at pH 7.3. It is also related to or classified as UDP-L-iduronate(3-) .
The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@H](C[C@@H]([C@H](O3)C)O)O)(=O)[O-])(=O)[O-]</smiles> is A CDP-3,6-dideoxy-D-mannose(2-) in which the anomeric centre of the sugar component has alpha-configuration; major species at pH 7.3. It is also related to or classified as CDP-3,6-dideoxy-D-mannose(2-) .
The molecule <smiles>C12=C(C(=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)/N=N/C=4C=CC(=CC4)[N+](=O)[O-])N</smiles> is A bis(azo) compound that is naphthalene-2,7-disulfonic acid in which the hydrogens at positions 3, 4, 5, and 6 are replaced by (p-nitrophenyl)azo, amino, hydroxy, and (p-sulfophenyl)azo groups, respectively. The trisodium salt is the histological dye 'naphthalene blue black CS'. It has the role of fluorochrome. It has the role of histological dye. It is a conjugate acid of 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate. It is also related to or classified as azobenzenes . It is also related to or classified as naphthols, C-nitro compound, aminonaphthalenesulfonic acid, bis(azo) compound.
The molecule <smiles>[O-]P(=O)([O-])OCC=C(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C12=C(C(=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)/N=N/C=4C=CC(=CC4)[N+](=O)[O-])N</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of naphthalene blue black CS (acid form). It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>OP(=O)(O)OCC=C(C)C</smiles> is A prenol phosphate consisting of a single prenol unit attached to monophosphate. Its functional parent is prenol. It is a conjugate acid of prenyl phosphate(2-). It is also related to or classified as prenol phosphate.
The molecule <smiles>C12=C(C(=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)/N=N/C=4C=CC(=CC4)[N+](=O)[O-])N.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of naphthalene blue black CS (acid form) with two equivalents of sodium hydroxide. Used for staining fibrin. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>[C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)([C@H](C4=CC(NC(N4)=O)=O)O)[H])=[NH+]C3)[H])C)OS([O-])(=O)=O)[H]</smiles> is A zwitterion resulting from the transfer of a proton from the sulfooxy group to one of the nitrogens of the guanidine group of cylindrospermopsin. It has the role of cyanotoxin. It is also related to or classified as zwitterion .
The molecule <smiles>O1C(=CC(=C1)COP(OP(O)(=O)O)(=O)O)CN</smiles> is A member of the class of furans that is 2-furylmethylamine substituted at position 4 by a diphosphooxymethyl group. It has the role of bacterial metabolite. It is a conjugate acid of [5-(ammoniomethyl)-3-furyl]methyl diphosphate(2-). It is also related to or classified as furans, primary amino compound, organic diphosphate.
The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@H](C[C@@H]([C@H](O3)C)O)O)(=O)O)(=O)O</smiles> is A CDP-3,6-dideoxy-D-mannose in which the anomeric centre of the sugar component has alpha-configuration. Its functional parent is alpha-tyvelopyranose. It is a conjugate acid of CDP-3,6-dideoxy-alpha-D-mannose(2-). It is also related to or classified as CDP-3,6-dideoxy-D-mannose .
The molecule <smiles>[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C</smiles> is A macrocyclic organosiloxane composed from eight repeating Me2SiO units.  It is also related to or classified as macrocycle . It is also related to or classified as organosiloxane.
The molecule <smiles>O1C(=CC(=C1)COP(OP([O-])(=O)[O-])(=O)[O-])C[NH3+]</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CNC(CC[C@@H](C(=O)[O-])[NH3+])=O)C1=CC=C(C=C1)OCC2=COC(=C2)C[NH3+]</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine: major species at pH 7.3. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1</smiles> is an L-histidine derivative that is L-histidine in which one of the amino hydrogens is replaced by a (2S)-2-[(2-methylpropane-2-sulfonyl)methyl]-3-phenylpropanoyl group and the carboxy group is replaced by a [(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino group. It is a renin inhibitor which was under development for the treatment of hypertension (now discontinued). It has the role of EC 3.4.23.15 (renin) inhibitor. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of peptidomimetic. It is also related to or classified as secondary carboxamide . It is also related to or classified as diol . It is also related to or classified as sulfone . It is also related to or classified as cyclopropanes, L-histidine derivative.
The molecule <smiles>BrCCCCN1CCCCC1=O</smiles> is A member of the class of delta-lactams that is 2-piperidinone in which the amide hydrogen is replaced by a 4-bromobutyl group. It is also related to or classified as organobromine compound . It is also related to or classified as delta-lactam .
The molecule <smiles>OCCC(CO)O</smiles> is A triol that is butane carrying three hydroxy substituents at position 1, 2 and 4. It has the role of Escherichia coli metabolite. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as triol.
The molecule <smiles>C=1(C=C(C(=CC1)O)OC)CC(OCC2=C[C@@]3([C@]4([C@]5([C@](C2)(C(=O)C(=C5)C)O)[H])O[C@]6(O[C@@]([C@@]3(O6)[H])(C(=C)C)C[C@H]4C)CC=7C=CC=CC7)[H])=O</smiles> is A heteropentacyclic compound found in Euphorbia poissonii with molecular formula C37H40O9. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has the role of TRPV1 agonist. It has the role of analgesic. It has the role of neurotoxin. It has the role of plant metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . 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 phenols .  It is also related to or classified as enone . It is also related to or classified as ortho ester . It is also related to or classified as monomethoxybenzene, organic heteropentacyclic compound.
The molecule <smiles>[C@H]1(O)C(=O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O</smiles> is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfoglucono-1,5-lactone, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>[C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)([C@H](C4=CC(NC(N4)=O)=O)O)[H])=NC3)[H])C)OS(O)(=O)=O)[H]</smiles> is A triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer in which the carbon bearing the hydroxy group has R configuration). It is a cyanotoxin produced by several species of freshwater cyanobacteria, such as Aphanizomenon ovalisporum. It has the role of protein synthesis inhibitor. It has the role of genotoxin. It has the role of hepatotoxic agent. It has the role of cyanotoxin. It is also related to or classified as alkaloid .  It is also related to or classified as secondary alcohol . It is also related to or classified as organic sulfate, pyrimidone, cylindrospermopsins, triazaacenaphthylene.
The molecule <smiles>C(C(C[C@@H]([C@@H](CS([O-])(=O)=O)O)O)=O)([O-])=O</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of the carboxy and sulfo groups of 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconnic acid; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[C@H]1(O)C(=O)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O</smiles> is A carbohydrate sulfonate that is D-glucono-1,5-lactone in which the 6-hydroxy group is replaced by a sulfo group. It has the role of bacterial xenobiotic metabolite. Its functional parent is D-glucono-1,5-lactone. Its functional parent is quinovose. It is a conjugate acid of 6-deoxy-6-sulfoglucono-1,5-lactone(1-).  It is also related to or classified as aldono-1,5-lactone . It is also related to or classified as carbohydrate sulfonate.
The molecule <smiles>C(C(C[C@@H]([C@@H](CS(O)(=O)=O)O)O)=O)(O)=O</smiles> is A carbohydrate sulfonate that is 3-deoxy-D-erythro-hex-2-ulosonic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate(2-). It is also related to or classified as carbohydrate sulfonate, carbohydrate acid derivative.
The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@@H](CS(O)(=O)=O)O)O)O)O)(O)=O</smiles> is A carbohydrate sulfonate that is D-gluconic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has the role of bacterial xenobiotic metabolite. Its functional parent is D-gluconic acid. It is a conjugate acid of 6-deoxy-6-sulfo-D-gluconate(2-). It is also related to or classified as carbohydrate sulfonate, carbohydrate acid derivative.
The molecule <smiles>C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(CCCCC)=O)COP(O)(=O)O)O</smiles> is A ceramide 1-phosphate in which the sphingoid and acyl components are specified as phytosphingosine and hexanoyl respctively. Its functional parent is hexanoic acid. It is a conjugate acid of N-hexanoylphytosphingosine 1-phosphate(2-). It is also related to or classified as N-acylphytosphingosine 1-phosphate .
The molecule <smiles>OS(C[C@@H](C(=O)[H])O)(=O)=O</smiles> is A 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of D-3-sulfolactaldehyde(1-). It is also related to or classified as 3-sulfolactaldehyde .
The molecule <smiles>[O-]S(C[C@H](C(=O)[H])O)(=O)=O</smiles> is A 3-sulfolactaldehyde(1-) in which the stereocentre at position 3 has S-configuration. It is also related to or classified as 3-sulfolactaldehyde(1-) .
The molecule <smiles>[O-]S(C[C@@H](C(=O)[H])O)(=O)=O</smiles> is A 3-sulfolactaldehyde(1-) in which the stereocentre at position 3 has R-configuration. It is also related to or classified as 3-sulfolactaldehyde(1-) .
The molecule <smiles>C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(CCCCC)=O)CO)O</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as hexanoyl. Its functional parent is hexanoic acid. It is also related to or classified as phytoceramide .
The molecule <smiles>C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(CCCCC)=O)COP([O-])(=O)[O-])O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of N-hexanoylphytosphingosine 1-phosphate; major species at pH 7.3. It is also related to or classified as N-acylphytosphingosine 1-phosphate(2-) .
The molecule <smiles>CC(=CCC/C(=C/COP([O-])(=O)[O-])/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of geranyl phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@@H](CS([O-])(=O)=O)O)O)O)O)([O-])=O</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of the carboxy and sulfo groups of 6-deoxy-6-sulfo-D-gluconic acid; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC5C4O5)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,3-epoxy-2,3-dihydrobenzoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(=CCC/C(=C/COP(O)(=O)O)/C)C</smiles> is A polyprenol phosphate that is geraniol in which the hydroxyl hydrogen is replaced by a phospho group. It has the role of human metabolite. Its functional parent is geraniol. It is a conjugate acid of geranyl phosphate(2-). It is also related to or classified as polyprenol phosphate.
The molecule <smiles>C(/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[C@H](/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O</smiles> is A triterpenoid that is squalene substituted at position 12 by a hydroxy group (the R-enantiomer). It has the role of bacterial metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as triterpenoid .
The molecule <smiles>C1(O[C@@H]([C@H]([C@@H]([C@H]1NC(CO)=O)O)O)COP(O)(=O)O)O</smiles> is an N-acyl-D-glucosamine phosphate in which the N-acyl group is specified as glycoloyl and the phosphate group is located at position 6. An intermediate in the N-glycolylneuraminic acid (Neu5Gc) degradation pathway. It is also related to or classified as N-acyl-D-glucosamine phosphate.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydro-beta-NAD; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C=CC5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3OP(=O)(O)O)O</smiles> is an NADP obtained by formal reduction of the 1,6-position in the pyridine ring of beta-NADP. It is a conjugate acid of 6-hydro-beta-NADP(4-). It is also related to or classified as NAD(P)H, NADP.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3OP(=O)(O)O)O</smiles> is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NADP. It is a conjugate acid of 2-hydro-beta-NADP(4-). It is also related to or classified as NAD(P)H, NADP.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3O)O</smiles> is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NAD. It is a conjugate acid of 2-hydro-beta-NAD(2-). It is also related to or classified as NAD, NAD(P)H.
The molecule <smiles>C=1C=C(C=C(C1OC)OC)C[O]</smiles> is an organic radical obtained by abstraction of the hydroxy proton from (3,4-dimethoxyphenyl)methanol. It is also related to or classified as organic radical.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydro-beta-NADP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C=CC5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3O)O</smiles> is an NADP obtained by formal reduction of the 1,6-position in the pyridine ring of beta-NAD. It is a conjugate acid of 6-hydro-beta-NAD(2-). It is also related to or classified as NAD, NAD(P)H.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C=CC5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NADP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@@H]3C=C(C(=O)[C@H](O3)C)O)([O-])=O)([O-])=O)[C@H](C1)O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-(2R,6S)-4-hydroxy-2-methyl-3-oxo-3,6-dihydro-2H-pyran-3(6H)-one; major species at pH 7.3. Its functional parent is dTDP-alpha-D-glucose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC(=CC=C4O)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(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 2,5-dihydroxybenzoic acid. Its functional parent is 2,5-dihydroxybenzoic acid. It is a conjugate acid of 2,5-dihydroxybenzoyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC(=CC=C4O)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,5-dihydroxybenzoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>O(CC(COC(CC)=O)OC(=O)CC)C(CC)=O</smiles> is A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by propionic acid. It has the role of flavouring agent. It is also related to or classified as triglyceride . It is also related to or classified as propanoate ester .
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C=CC5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NAD; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=2C=CC(=CC1=[O+]C3=C(N2)C=C(C(=C3)N)C)N(CC)CC.C1=2C=CC(=CC1=[O+]C3=C(N2)C=C(C(=C3)N)C)N(CC)CC.[Zn-2](Cl)(Cl)(Cl)Cl</smiles> is an organic tetrachlorozincate salt having 3-amino-7-(diethylamino)-2-methylphenoxazin-5-ium as the counterion. Used for the staining of reticulocytes and platelets. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic tetrachlorozincate salt.
The molecule <smiles>[Zn-2](Cl)(Cl)(Cl)Cl</smiles> is A divalent inorganic anion composed of four chlorine atoms bound to a central zinc atom. It is also related to or classified as zinc coordination entity, divalent inorganic anion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC([C@H](CC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 2-methylbutanoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (S)-2-methylbutanoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-methylbutanoyl-CoA(4-) .
The molecule <smiles>COCCOCCOCCOCCO[Si](C)(C)C</smiles> is A polyether that is tetraethylene glycol in which the terminal hydroxy hydrogens are replaced by methyl and trimethylsilyl groups. Its functional parent is tetraethylene glycol. It is also related to or classified as polyether . It is also related to or classified as silyl ether .
The molecule <smiles>C(C=1C=CC=CC1)(C=2C=CC(=CC2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC.OS([O-])(=O)=O</smiles> is an organic hydrogensulfate salt having 4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium as the counterion. It has the role of antibacterial agent. It has the role of antiseptic drug. It has the role of fluorochrome. It has the role of poison. It has the role of histological dye. It has the role of environmental contaminant. It is also related to or classified as organic hydrogensulfate salt.
The molecule <smiles>C1=2C=CC(=CC1=[O+]C3=C(N2)C=C(C(=C3)N)C)N(CC)CC</smiles> is an organic cation that is phenoxazin-5-ium substituted by methyl, amino and diethylamino groups at positions 2, 3 and 7 respectively. The tetrachlorozincate salt salt is the histological dye 'brilliant cresyl blue'. It is also related to or classified as organic cation.
The molecule <smiles>O1C2(CCC1=O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2</smiles> is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional tert-butyl substituents at positions 7 and 9. It is also related to or classified as lactone .   It is also related to or classified as enone . It is also related to or classified as oxaspiro compound, cyclic ketone.
The molecule <smiles>C(C=1C=CC=CC1)(C=2C=CC(=CC2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC</smiles> is an iminium ion that is the cationic component of the histological dye 'brilliant green'. It has the role of antibacterial agent. It has the role of antiseptic drug. It has the role of fluorochrome. It has the role of poison. It has the role of histological dye. It has the role of environmental contaminant. It is also related to or classified as iminium ion.