mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@]3(O[C@H]([C@H](NC(=O)C)[C@@H](O)C3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)CO)[C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]1NC(=O)C)CO)[C@@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO)O[C@@H]8[C@@H](O)[C@@H](O[C@@H]([C@@H]8O)CO)O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]9CO)O)O[C@@H]([C@@H]5O)CO</smiles> is A branched amino nonasaccharide comprising a linear heptasaccharide chain consisting of N-acetylalpha-neuraminic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and beta-D-glucose residues, linked sequentially (2->3), (1->4), (1->3), (1->4), (1->3), and (1->4), with alpha-L-fucosyl residues linked (1->3) to each of the N-acetyl-D-glucosamine residues. It is also related to or classified as N-acetylneuraminic acids, amino nonasaccharide.
The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CO3</smiles> is 2-furancarboxylic acid [2-(cyclohexylamino)-2-oxo-1-phenylethyl] ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>COc1cc(ccc1O)\C=C\c1ccc(O)c(OC)c1</smiles> is 3,3'-dimethoxy-trans-stilbene-4,4'-diol. Its functional parent is trans-stilbene-4,4'-diol. It is also related to or classified as 3,3'-dimethoxystilbene-4,4'-diol .
The molecule <smiles>COc1cc(ccc1O)\C=C/c1ccc(O)c(OC)c1</smiles> is 3,3'-dimethoxy-cis-stilbene-4,4'-diol. Its functional parent is cis-stilbene-4,4'-diol. It is also related to or classified as 3,3'-dimethoxystilbene-4,4'-diol .
The molecule <smiles>CC(=C)CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a hydrocarbyladenosine in which adenosine is substituted at N-6 by an isopentenyl group. It has a role as a cytokinin. It is a hydrocarbyladenosine and an isoprenoid.
The molecule <smiles>C(CCCC(=O)O)CC/C(=C/C(=O)O)/O</smiles> is a dicarboxylic acid that is dec-2-enedioic acid substituted at position 3 by a hydroxy group (the Z-geoisomer). It is a dicarboxylic acid, an enol and a 3-hydroxy carboxylic acid.
The molecule <smiles>CC(NCCCCNCCCNC(CCCC(O)=O)=O)=O</smiles> is iUPAC name: 5-((3-((4-acetamidobutyl)amino)propyl)amino)-5-oxopentanoic acid; SMID (https://www.smid-db.org/): daspid#4. It is also related to or classified as organic molecular entity.
The molecule <smiles>Nc1nc(nc(C([O-])=O)c1Cl)C1CC1</smiles> is the monocarboxylic acid anion that is the conjugate base of aminocyclopyrachlor formed by loss of a proton from thecarboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@](O)(CO)C(O)=O</smiles> is the 2-carboxy derivative of D-arabinitol. Its functional parent is D-arabinitol. It is a conjugate acid of 2-carboxylato-D-arabinitol(1-). It is also related to or classified as arabinonic acid derivative.
The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C(=C3C2)C4=C(OC)C=C(O)C5=C4C=C(CC(O)CC(=O)OC)C(C5=O)=O)CC(=O)OC</smiles> is Cladosporinone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO</smiles> is A high-mannose oligosaccharide that is alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-2-D-GlcpNAc inomeric hydroxy group of the terminal N-acetamidoglucose residue has alpha configuration. It is also related to or classified as alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-2-D-GlcpNAc .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)OCCCCCN)CO)NC(=O)C)NC(=O)C)O)O</smiles> is a linear trisaccharide derivative consisting of N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a glycoside and a trisaccharide derivative.
The molecule <smiles>CC(=O)C1=C(C=C(OC1=O)CCC(=O)O)O</smiles> is an oxo monocarboxylic acid that is propionic acid carrying a 3-acetyl-4-hydroxy-2-oxo-2H-pyran-6-yl group at position 3; it is produced by the fungus Aspergillus oryzae It has a role as a fungal metabolite. It is an oxo monocarboxylic acid, a methyl ketone, an aromatic ketone and a member of 2-pyranones.
The molecule <smiles>N(CCCNCCCCNC(CCCC(O)=O)=O)C(C)=O</smiles> is iUPAC name: 5-((4-((3-acetamidopropyl)amino)butyl)amino)-5-oxopentanoic acid; SMID (https://www.smid-db.org/): daspid#3. It is also related to or classified as organic molecular entity.
The molecule <smiles>S1S[C@]2(N(C)C([C@@]3(S1)N([C@@H]4C[C@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C3)O)OC(=O)C)C2=O)=O)CO</smiles> is Sirodesmin J. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C[C@@]12[C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@@]5(C[C@@](CC[C@@]5(CC4)C)(C(O)=O)C)[H])C)C)(CC1)[H])C)(CC(=O)C(O)=C2C)[H]</smiles> is A pentacyclic triterpenoid with formula C30H44O5, originally isolated from the bark of Tripterygium wilfordii. It has the role of plant metabolite.  It is also related to or classified as enol .   It is also related to or classified as enone . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, cyclic terpene ketone, aliphatic aldehyde.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)[C@@H]7O)CO</smiles> is A high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by a 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl group at position 6, a alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. Its functional parent is alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc. It is also related to or classified as high-mannose oligosaccharide, amino octasaccharide.
The molecule <smiles>C1C(C1(Cl)Cl)(C2=CC=CC=C2)C(=O)OC(C#N)C3=CC(=CC=C3)OC4=CC=CC=C4</smiles> is a carboxylic ester having 2,2-dichloro-1-phenylcyclopropanecarboxylic acid as the acid component and hydroxy(3-phenoxyphenyl)acetonitrile as the alcohol component. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 2,2-dichloro-1-phenylcyclopropanecarboxylic acid.
The molecule <smiles>OC(=O)C1CSCC(N1)C(O)=O</smiles> is thiomorpholine-3,5-dicarboxylic acid. It is also related to or classified as sulfur-containing carboxylic acid, dicarboxylic acid, thiomorpholines.
The molecule <smiles>N[C@@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is the L-stereoisomer of N(6)-(2,4-dinitrophenyl)lysine, a lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. It is also related to or classified as N(6)-(2,4-dinitrophenyl)lysine .
The molecule <smiles>C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1=O)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O</smiles> is a polycyclic cage that is the 9-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)CO</smiles> is a tetracyclic triterpenoid that is lanost-8-ene carrying two hydroxy substituents at positions 3beta and 30. It has a role as a human metabolite. It is a 3beta-sterol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.
The molecule <smiles>C(=O)(C1=CC(=C(C=C1)O)O)OC</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol. It has the role of antioxidant. It has the role of neuroprotective agent. It has the role of plant metabolite. Its functional parent is 3,4-dihydroxybenzoic acid. It is also related to or classified as methyl ester . It is also related to or classified as catechols .
The molecule <smiles>S(OC1=C(O)C=C(CCCCC(O)=O)C=C1)(O)(=O)=O</smiles> is, also known as 5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoate, belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. It is also related to or classified as flavonoid .
The molecule <smiles>[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the conjugate acid of 1-amino-1-deoxy-scyllo-inositol arising from protonation of the primary amino group. It is a conjugate acid of 1-amino-1-deoxy-scyllo-inositol. It is also related to or classified as primary ammonium ion .
The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of beta-D-mannose, beta-D-2-acetamido-2-deoxyglucose and alpha-D-2-acetamido-2-deoxyglucose residues joined by sequential (1->4)-linkages. It is also related to or classified as amino sugar, trisaccharide derivative.
The molecule <smiles>[C@]12(C=CC3=C(C=C(C(=C3C)O)O)C1=CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C</smiles> is A pentacyclic triterpenoid with formula C29H38O4, originally isolated from the root bark of Tripterygium wilfordii. It has the role of plant metabolite.  It is also related to or classified as catechols . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>CC(C)CCCC(=O)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</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 7-methyl-3-oxooctanoic acid. It is a methyl-branched fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from an octanoyl-CoA and a 7-methyl-3-oxooctanoic acid.
The molecule <smiles>C1=C[C@@H]([C@@H]([C@H]1NCC2=CNC3=C2C(=O)NC(=N3)N)O)O</smiles> is a pyrrolopyrimidine. It has a role as an Escherichia coli metabolite. It is a conjugate base of a queuine(1+).
The molecule <smiles>CCCCCCCCCCCCCCC</smiles> is A straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like Scandix balansae. It has the role of volatile oil component. It has the role of animal metabolite. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>C1=C[C@@]2([C@@]([C@@]3([C@]1([C@@]4([C@](C3)([H])C=CC(C=5C(=O)N[C@@]([C@@H](CCNC(C=CC4)=O)O)(C5O)[H])=O)[H])[H])[H])(C[C@H]([C@H]2CC)C)[H])[H]</smiles> is A polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is the 3-hydroxyl derivative of ikarugamycin and isolated from Micromonospora sp. K310. It has the role of antibacterial agent. It has the role of marine metabolite. It has the role of bacterial metabolite. Its functional parent is ikarugamycin. It is also related to or classified as lactam . It is also related to or classified as polyketide .  It is also related to or classified as enone . It is also related to or classified as organic heteropentacyclic compound, azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino pentasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the mannosyl group has been glycosylated by alpha-D-mannopyranosyl groups at positions 3 and 6. Its functional parent is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc. It is also related to or classified as acetamides, amino pentasaccharide.
The molecule <smiles>NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is A lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. Its functional parent is lysine. It is also related to or classified as C-nitro compound, lysine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>C(c1ccc[nH]1)c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1</smiles> is A linear tetrapyrrole fundamental parent that consists of four pyrrole units connected via methylene linkages between positions 2 and 5. It is also related to or classified as bilanes, tetrapyrrole fundamental parent.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O)O</smiles> is a glycosylgalactose composed of alpha-D-mannopyranose and alpha-D-galactopyranose units. It has a role as a plant metabolite and a mouse metabolite.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)[O-].[Na+]</smiles> is an organic sodium salt comprising equal numbers of sodium and stearate ions. It has a role as a detergent. It contains an octadecanoate.
The molecule <smiles>[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O</smiles> is an arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It is also related to or classified as arenesulfonate oxoanion.
The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(O[C@@H]([C@@H]2O)COS([O-])(=O)=O)O)NC(C)=O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS([O-])(=O)=O)O)O)NC(C)=O)C([O-])=O</smiles> is N-acetyl-beta-D-6-sulfogalactosaminyl-(1->4)-alpha-L-iduronyl-(1->3)-N-acetyl-D-6-sulfogalactosamine(3-). Its functional parent is dermatan 6'-sulfate anion. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O</smiles> is A disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-arabinopyranoside. Its functional parent is beta-D-glucose. Its functional parent is alpha-L-arabinopyranose. It is also related to or classified as glycosylglucose.
The molecule <smiles>COC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5</smiles> is 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)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[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a polysaccharide with molecular formula C129H211N9O97S consisting of NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal3S(b1-4)GlcNAc(b1-4)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc. It is a polysaccharide, a member of N-acetylneuraminic acids and a polysaccharide sulfate.
The molecule <smiles>COc1ccc(cc1)C(Cl)=C(c1ccc(OC)cc1)c1ccc(OC)cc1</smiles> is chlorotrianisene. It has the role of antineoplastic agent. It has the role of estrogen receptor modulator. It has the role of xenoestrogen. It is also related to or classified as chloroalkene.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O</smiles> is a tricarboxylic acid trianion that is the tricarboxylate anion of luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid; major species at pH 7.3. It is a tricarboxylic acid trianion and a carbohydrate acid derivative anion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate(4-).
The molecule <smiles>C(/C=C/C(=O)C(=O)O)C(=O)O</smiles> is the oxo dicarboxylic acid that is hex-3-enedioic acid oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate acid of a 2-oxohex-3-enedioate.
The molecule <smiles>ClC1=C(OC)C=C2OC=3C(C2=C1C)=C(C=C(O)C3)C</smiles> is 2-chloro-7-hydroxy-3-methoxy-1,9-dimethyldibenzofuran. It is also related to or classified as organochlorine compound . It is also related to or classified as dibenzofurans.
The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CC=NC=C2)N(CC3=CC4=C(C=C3)OCO4)C(=O)C(F)(F)F</smiles> is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as trifluoroacetamide, pyridines, benzodioxoles.
The molecule <smiles>CCCCCCCC(O)CCCCC</smiles> is A secondary alcohol that is tridecane substituted by a hydroxy group at position 6. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as tridecanol.
The molecule <smiles>[C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@](O)([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(C5=C(CC[C@@H](C(O3)=O)C)N=CC=C5)=O)(C)O4)C)[H])O)COC(=O)C)OC(=O)C)OC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid with formula C36H45NO17 that is isolated from the root bark of Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as macrolide .    It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, bridged compound, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>O(CC(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is 1-arachidonoyl-3-oleoylglycerol. It is also related to or classified as 1,3-diglyceride . It is also related to or classified as diacylglycerol 38:5 .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> is A trisaccharide consisting of beta-D-xylopyranose, alpha-L-arabinopyranose and beta-D-glucopyranose joined together in sequence by (1->2) and (1->6)-glycosidic bonds, respectively. Its functional parent is alpha-L-Arap-(1->6)-beta-D-Glcp. It is also related to or classified as trisaccharide.
The molecule <smiles>Nc1ccc(C(O)=O)c(Cl)c1</smiles> is 4-Aminobenzoic acid in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is also related to or classified as aminobenzoic acid, monochlorobenzenes.
The molecule <smiles>O(C(CCCCCCC/C=C\CCCCCCCC)=O)CC(COC(=O)CCCCCCCCCCCCC)O</smiles> is 1-myristoyl-3-oleoylglycerol. It is also related to or classified as 1,3-diglyceride . It is also related to or classified as diacylglycerol 32:1 .
The molecule <smiles>C/C(=C\\C1CCCC2=C1C3=C(O2)C=CC(=C3)O)/C=C(/C=C/C(=O)[O-])\\OC</smiles> is a monocarboxylic acid anion that is the conjugate base of cuevaene A, obtained by deprotonation of the carboxy group.
The molecule <smiles>CCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-D-carnitine in which the acyl group specified as octanoyl. It is an O-octanoylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-octanoyl-L-carnitine.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as icosanol.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@H](O)[C@H](OC(O)[C@H]2O)CO)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO</smiles> is A mannotetarose consisting of three alpha-D-mannopyranose residues and a D-mannopyranose residue joined in sequence by (1->2), (1->2) and (1->3) glycosidic bonds. It is also related to or classified as mannotetraose.
The molecule <smiles>C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O</smiles> is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have S-configuration. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
The molecule <smiles>[H]C(OCC)=C1N=C(OC1=O)c1ccccc1</smiles> is A 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position.  It is a chemical allergen used for immunological experiments, particularly for experiments on delayed type hypersensitivity. It has the role of allergen. It is also related to or classified as gamma-lactone . It is also related to or classified as 1,3-oxazoles.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=C(C=C2)F)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-fluorophenyl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)C(=O)CCC(C)(C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O</smiles> is an organosulfate oxoanion obtained by the deprotonation of the sulfo group of holothurin A3 acid. It is a conjugate base of a holothurin A3 acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as icosanol.