mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCC(=O)OCCC(C)C</smiles> is the butanoate ester of isoamylol. It has the role of metabolite. Its functional parent is isoamylol. It is also related to or classified as butyrate ester .
The molecule <smiles>CCCCCC(=O)OCC(C)C</smiles> is A hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol. It has the role of metabolite. Its functional parent is isobutanol. It is also related to or classified as hexanoate ester .
The molecule <smiles>CC(C)C(=O)OCCc1ccccc1</smiles> is A carboxylic ester obtained by the formal condensation of 2-phenylethanol with  isobutyric acid. It has the role of metabolite. Its functional parent is isobutyric acid. Its functional parent is 2-phenylethanol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCC(=O)OCCc1ccccc1</smiles> is the butanoate ester of 2-phenylethanol. It has the role of metabolite. Its functional parent is 2-phenylethanol. It is also related to or classified as butyrate ester .
The molecule <smiles>Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of aurintricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CCCCCCC(C)=O</smiles> is A methyl ketone that is octane substituted by an oxo group at position 2. It has the role of metabolite. It is also related to or classified as methyl ketone.
The molecule <smiles>CCCCCCCCCCCC(=O)OCC</smiles> is A fatty acid ethyl ester of lauric acid. It has the role of metabolite. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>CCCCCCCCCCC(O)CC(=O)OCC</smiles> is A long-chain fatty acid ethyl ester of 3-hydroxytridecanoic acid. It has the role of metabolite. It is also related to or classified as long-chain fatty acid ethyl ester .
The molecule <smiles>CCCCC1COC(=O)C1</smiles> is A butan-4-olide that is gamma-butyrolactone substituted by a butyl group at position 4. It has the role of metabolite. Its functional parent is gamma-butyrolactone. It is also related to or classified as butan-4-olide.
The molecule <smiles>C(CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCC</smiles> is A long-chain alkane consisting of an unbranched chain of 34 carbon atoms. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the galactosyl residue at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C(=O)(O)[C@@H](CC(OC)=O)N</smiles> is A dicarboxylic acid monoester obtained by condensation of the side-chain carboxy group of D-aspartic acid with methanol. It has the role of bacterial metabolite. It is also related to or classified as dicarboxylic acid monoester, D-aspartic acid derivative.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->4), (1->6) and (1->4), to the D-galactose residue nearest to the reducing end of which is also linked (1->3) a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl unit, and with also an L-alpha-fucosyl residue linked (1->3) to the N-acetyl-beta-D-glucosamine residue nearest to the reducing end. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
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)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(CC[C@@]56[H])[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of lithocholyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is also related to or classified as 3alpha-hydroxy bile acid CoA thioester(4-) . It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCCCC</smiles> is an N-acylglycinate that is the conjugate base of N-hexacosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-glycine(1-) . It is also related to or classified as N-acylglycinate .
The molecule <smiles>CCCCOC(=O)CCC</smiles> is A butanoate ester of butan-1-ol. It has the role of metabolite. Its functional parent is butan-1-ol. It is also related to or classified as butyrate ester .
The molecule <smiles>O(C(CCCCCCCCC)=O)CC</smiles> is A fatty acid ethyl ester of   decanoic acid. It has the role of metabolite. It is also related to or classified as fatty acid ethyl ester . It is also related to or classified as decanoate ester .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a tridecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino octasaccharide in which an N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide chain and a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl chain are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(O)=O</smiles> is A very long-chain omega-6 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 16, 19, 22, 25 and 28 (the 16Z,19Z,22Z,25Z,28Z-isomer). It is a conjugate acid of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoate. It is also related to or classified as omega-6 fatty acid, tetratriacontapentaenoic acid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A linear amino pentasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, betaD-galactose and N-acetyl-beta-D-glucosamine units connected via sequential (1->3), (1->3), (1->4) and (1->4) linkages. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=N/C)NC</smiles> is A member of the class of xanthenes that is 3-imino-3H-xanthen-6-amine in which both nitrogens are carrying methyl substituents. The hydrochloride is the biological dye 'acridine red 3B'. It has the role of histological dye. It is also related to or classified as imine . It is also related to or classified as aromatic amine, xanthene dye, secondary amino compound.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(O)=O</smiles> is A very long-chain omega-6 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 18, 21, 24, 27 and 30 (the 18Z,21Z,24Z,27Z,30Z-isomer). It is a conjugate acid of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate. It is also related to or classified as omega-6 fatty acid, hexatriacontapentaenoic acid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues in a linear (1->3), (1->6), (1->4) sequence. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CCCCCC(C)O</smiles> is A secondary alcohol that is heptane substituted by a hydroxy group at position 2. It has the role of plant metabolite. 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 heptanol.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is a branched tridecasaccharide derivative in which beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched pentasaccharide units are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)-{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A linear amino tetrasaccharide comprised of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3). It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched pentasaccharide consisting of a trisaccharide chain of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with alpha-L-fucosyl residues attached by (1->2) and (1->3) linkages to the beta-D-galactose and beta-D-glucose residues respectively. Its functional parent is alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-Glcp. It is also related to or classified as pentasaccharide.
The molecule <smiles>NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1</smiles> is A polyether that is the bis(4-guanidinophenyl) ether of propane-1,3-diol. Used (as its isethionate salt) for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has the role of antimicrobial agent. It has the role of antiseptic drug. Its functional parent is propane-1,3-diol.   It is also related to or classified as polyether . It is also related to or classified as guanidines, aromatic ether.
The molecule <smiles>C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCCCCCC</smiles> is an N-acylglycine in which the acyl group is specified as hexacosanoyl. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is hexacosanoic acid. It is a conjugate acid of N-hexacosanoylglycinate. It is also related to or classified as N-acylglycine . It is also related to or classified as fatty amide.
The molecule <smiles>CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>[Na+].[Na+].CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organic sodium salt that is the disodium salt of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCC</smiles> is an N-acylglycine in which the acyl group is specified as docosanoyl. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is docosanoic acid. It is a conjugate acid of N-docosanoylglycinate. It is also related to or classified as N-acylglycine . It is also related to or classified as fatty amide.
The molecule <smiles>C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCCCC</smiles> is an N-acylglycine in which the acyl group is specified as tetracosanoyl. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is tetracosanoic acid. It is a conjugate acid of N-tetracosanoylglycinate. It is also related to or classified as N-acylglycine . It is also related to or classified as fatty amide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)OC(O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3NC(C)=O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A branched amino heptasaccharide consisting of a linear pentasaccharide chain of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (2->6), (1->3), (1->3) and (1->4), to the galactose residue nearest to the reducing end is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C3=NC(=O)NC(=O)C3N3CCC(C)(C)c(c1C)c23</smiles> is A flavin mononucleotide obtained by prenylation of the N-10 position of FMNH2 followed by cyclisation. An essential cofactor for the decarboxylase enzymes UbiD and Fdc1. It has the role of cofactor. It has the role of Escherichia coli metabolite. Its functional parent is FMNH2. Its functional parent is D-ribitol 5-phosphate. It is a conjugate acid of prenyl-FMNH2(2-). It is also related to or classified as flavin mononucleotide, organic heterotetracyclic compound.
The molecule <smiles>[H+].COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c1c(-c2ccccc2)n(C)c2ncccc12</smiles> is an ammonium ion resulting from the addition of a proton to the free base of SIS3. It is a conjugate acid of SIS3 free base. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S([O-])(=O)=O)c(cc4c3)S([O-])(=O)=O)cc2cc1S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of benzo scarlet 4BNS free acid. It is also related to or classified as organosulfonate 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)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(CC[C@@]56[H])[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lithocholic acid. It has the role of human metabolite. Its functional parent is lithocholic acid. It is a conjugate acid of lithocholyl-CoA(4-). It is also related to or classified as choloyl-CoAs.
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)[C@@H](CC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxybutanoyl-CoA; major species at pH 7.3. It is also related to or classified as fatty acyl-CoA(4-) .
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> is A naphthalenesulfonic acid that is 3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid carrying additional phenyldiazenyl, hydroxy and acetamido substituents at position 3, 4, and 5 respectively. The disodium salt is the biological stain 'azophloxine'. It is a conjugate acid of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.  It is also related to or classified as azobenzenes . It is also related to or classified as acetamides, naphthols, naphthalenesulfonic acid.
The molecule <smiles>Cl.COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c1c(-c2ccccc2)n(C)c2ncccc12</smiles> is A hydrochloride resulting from the reaction of SIS3 free base with 1 mol eq. of hydrogen chloride. It has the role of Smad3 inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>[Na+].[Na+].[O-]S(=O)(=O)c1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=[NH+]c2ccc(cc2)S([O-])(=O)=O)c2ccc(Nc3ccc(cc3)S([O-])(=O)=O)cc2)cc1</smiles> is an organic sodium salt that is the trisodium salt of 4,4'-{({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonic acid). A histological dye that can be used either on its own or part of a mixture (aniline blue WS) for staining collagen in Masson's trichrome and Mallory's method for connective tissue. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic sodium salt.