mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C</smiles> is a meroterpenoid resulting from the formal condensation of the hydroxy group of fumagillol with the carboxylic acid group of (all-E)-deca-2,4,6,8-tetraenedioic acid. Originally isolated from the fungus Aspergillus fumigatus, it is used for the control of Nosema infection in honey bees. It has a role as an angiogenesis inhibitor, an antibacterial drug, an antiprotozoal drug, a methionine aminopeptidase 2 inhibitor, an antimicrobial agent and a fungal metabolite. It is an organooxygen heterocyclic antibiotic, a meroterpenoid, a carboxylic ester, a dicarboxylic acid monoester, an antibiotic antifungal drug and a spiro-epoxide. It derives from a fumagillol and an (all-E)-deca-2,4,6,8-tetraenedioic acid.
The molecule <smiles>CC1=C(C(=O)N=N1)NNC2=CC=C(C=C2)Cl</smiles> is 4-[(4-chlorophenyl)hydrazo]-5-methyl-3-pyrazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>O1[C@@H]([C@@H](O)CC2=C1C=C(O)C=C2OC)C3=CC=C(OC)C=C3</smiles> is Afzelechin 5,4'-dimethyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)c1ccccc1-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> is A xanthene dye that is fluorescein bearing two fluoro substituents at positions 2' and 7'. It has the role of fluorochrome. It is also related to or classified as xanthene dye.
The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+]</smiles> is the trisodium salt of citric acid. It has a role as a flavouring agent and an anticoagulant. It contains a citrate(3-).
The molecule <smiles>C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23</smiles> is an organic cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group. It is a conjugate acid of chanoclavine-I. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide consisting of beta-D-galacopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residues joined in sequence by a (1->4) glycosidic linkage. Its functional parent is beta-D-galactose. Its functional parent is N-acetyl-beta-D-galactosamine. It is also related to or classified as acetamides, amino disaccharide.
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)OCCS)CO)O)O)O)O</smiles> is a glycoside that consists of 2-sulfanylethyl beta-D-glucoside having an alpha-L-rhamnosyl residue at the 3-position. It is a glycoside and a disaccharide derivative.
The molecule <smiles>COc1c(O)c2oc3ccccc3c(=O)c2c(c1OC)-c1c(OC)c(OC)c(O)c2oc3ccccc3c(=O)c12</smiles> is hyperidixanthone. It has the role of metabolite. It is also related to or classified as tannin.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N(C)C4CCN(CC4)C</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a methyl(1-methylpiperidin-4-yl)nitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a tertiary amino compound, a member of piperidines and a member of toluenes.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine in which the phosphatidyl acyl groups are both oleoyl. It is also related to or classified as phosphatidylcholine(1+) .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])[O-])O)/C)/C)/C)C</smiles> is dianion of sn-3-O-(geranylgeranyl)glycerol 1-phosphate arising from deprotonation of the phosphate OH groups. It is a conjugate base of a sn-3-O-(geranylgeranyl)glycerol 1-phosphate.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is 6-Hydroxyluteoin-7-(6'''-p-coumarylsophoroside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Oc1c(Cl)cc2c(oc3c([As]4SCCS4)c(O)c(Cl)cc3c2=O)c1[As]1SCCS1</smiles> is CHOxAsH-bis(1,2-ethanedithiol). It has the role of fluorochrome. It is also related to or classified as xanthene dye.
The molecule <smiles>O([C@@H]1O[C@H]([C@H](O)[C@H]1O)[C@H](O)CO)[C@@H]2[C@@H](O)C(O)O[C@H]2[C@H](O)CO</smiles> is A glycosylgalactose consisting of beta-D-galactofuranose and D-galactofuranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-galactofuranose. Its functional parent is beta-D-galactofuranose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N</smiles> is a member of the class of guanidines that is dioctylamine in which a hydrogen from each of the terminal methyl groups is replaced by a guanidino group. Once used as a fungicidal seed dressing, it is no longer approved for use in the European Union. It has a role as an antifungal agrochemical. It is a member of guanidines, a secondary amino compound and an aliphatic nitrogen antifungal agent.
The molecule <smiles>Cc1ccc(N)c(C)c1</smiles> is A  primary arylamine that is aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals.  It is also related to or classified as primary arylamine . It is also related to or classified as dimethylaniline.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H](CCCC(O)=O)/C=C\C=C\CCC(=O)C/C=C\C=C\[C@@H](O)CC</smiles> is 10,11-Dihydro-12-oxo-Resolvin E1. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=NC=C5</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>[H][C@]12C[C@H](OC1(Oc1c(C2)c(OC)c(C)c(O)c1C(=O)C(C)CC)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is hyperaspidinol B. It has the role of metabolite. It is also related to or classified as ether .
The molecule <smiles>O1[C@H]([C@@H](O)C(O)C(O)[C@@]1(C=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(O)C=C4)[H])CO[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is Pueraria glycoside 2. It is also related to or classified as C-glycosyl compound, isoflavonoid.
The molecule <smiles>CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O</smiles> is a pregnane sterol that is pregnenolone substituted by two hydroxy groups at positions 16 and 17 (16alpha,17alpha-stereoisomer). It is a hydroxypregnenolone, a pregnane sterol, a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidic acid in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of dioleoylphosphatidate(2-). It is also related to or classified as 1,2-bis(octadec-9-enoyl)phosphatidic acid .
The molecule <smiles>CN(C)C(=S)S[Fe](SC(=S)N(C)C)SC(=S)N(C)C</smiles> is A dithiocarbamate salt that is the iron(III) salt of dimethyldithiocarbamic acid. Formerly used as a fungicide. It has the role of antifungal agrochemical. Its functional parent is dimethyldithiocarbamic acid. It is also related to or classified as iron coordination entity, dithiocarbamate salt.
The molecule <smiles>C1[C@@H]([C@H](C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)[C@@H](C4=CC5=C(C=C4)OCO5)O</smiles> is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a member of benzodioxoles and a gamma-lactone.
The molecule <smiles>O1[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)CC(O)=O)C(OC)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A secoiridoid glycoside that is [(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid in which the anometric hydroxy group has been converted to the corresponding beta-D-glucoside. It has been isolated from several plant species and exhibits antioxidant and anti-allergic properties. It has the role of antioxidant. It has the role of anti-allergic agent. It has the role of plant metabolite. It is a conjugate acid of secoxyloganin(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl ester .    It is also related to or classified as enoate ester . It is also related to or classified as pyrans, dicarboxylic acid monoester, secoiridoid glycoside, monosaccharide derivative.
The molecule <smiles>[H]\C(C)=C1/CN2CC[C@@]34c5ccccc5N=C3[C@]2([H])C[C@]1([H])C4([H])C</smiles> is akuammilan. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>[H]C(=O)c1cc2cc3ccccc3cc2cc1C([H])=O</smiles> is anthracene-2,3-dialdehyde.  It is also related to or classified as anthracenedialdehyde . It is also related to or classified as acene-2,3-dialdehyde.
The molecule <smiles>C1=CN(C2=NC(=NC2=C1)NCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N</smiles> is an imidazopyridine having norleucine and ornithine residues attached via their side-chains at the 4- and 2-positions respectively. It has a role as a cross-linking reagent and a biomarker. It is an imidazopyridine and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C(O)C2)CO</smiles> is Toringin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)OCCCCCN)C)O)C)O)CO)O)O)O</smiles> is a tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside.
The molecule <smiles>COc1c(C)c(O)c(C(=O)CC(C)C)c2OC3(O[C@@H](C[C@@H]3Cc12)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is an  organic heterotricyclic compound found in Hypericum chinense. It has the role of plant metabolite.   It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, organic heterotricyclic compound, benzodioxoles, aromatic ketone.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylglycerol in which the phosphatidyl acyl groups are both oleoyl. It is also related to or classified as phosphatidylglycerol .
The molecule <smiles>CC(=CCC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an orpanophosphate oxoanion that is the trianion of ditrans,polycis-decaprenyl diphosphate. It is a conjugate base of a ditrans,polycis-decaprenyl diphosphate.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC(O)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C</smiles> is canrenoic acid. It is a conjugate acid of canrenoate.   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as monocarboxylic acid, steroid acid.
The molecule <smiles>CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]</smiles> is an organic thiophosphate that is O,O-dimethyl O-phenyl phosphorothioate substituted by a methyl group at position 3 and a nitro group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor and an insecticide. It is an organic thiophosphate and a C-nitro compound. It derives from a 4-nitro-m-cresol.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H]1NC(=O)C)CO)[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O</smiles> is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is alpha-D-Manp-(1->3)-alpha-D-GlcpNAc. Its functional parent is alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[Cu]</smiles> is copper atom. It has the role of micronutrient. It has the role of Escherichia coli metabolite. It is also related to or classified as copper group element atom, metal allergen.
The molecule <smiles>CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC</smiles> is the dihexadecyl ester of phosphoric acid. It is also related to or classified as dialkyl phosphate.
The molecule <smiles>CN(C(=[SH+])C1=CC=CC=C1)[N-]C(=O)CC(=O)[N-]N(C)C(=[SH+])C2=CC=CC=C2.[Cu]</smiles> is the copper coordination entity formed from elesclomol by coordination to copper via the thiocarbonyl and hydrazino groups. It has a role as an apoptosis inducer and an antineoplastic agent. It contains an elesclomol.
The molecule <smiles>OC1CN[C@@H](C1)C(O)=O</smiles> is the L-stereoisomer of 4-hydroxyproline. It is a conjugate acid of 4-hydroxy-L-prolinate. It is also related to or classified as 4-hydroxyproline . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-proline derivative.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)COC4=CC=CC=C4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenoxyacetic acid. It derives from a phenoxyacetic acid.
The molecule <smiles>O(C1=C(O)C(OC)=CC(=C1)C=C)C</smiles> is 4-Vinylsyringol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CC[C@@H]([C@]25CO5)OC(=O)C(C)C)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
The molecule <smiles>O=I(=O)([O-])([O-])[O-]</smiles> is (TBPY-5)-pentaoxoiodate(3-). It is also related to or classified as pentaoxoiodate(3-) . It is also related to or classified as trivalent inorganic anion.
The molecule <smiles>[O-]C(=O)C1CSCCN1</smiles> is the conjugate base of thiomorpholine-3-carboxylic acid. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as thiomorpholines.
The molecule <smiles>CCC(C)C(=O)c1c(O)cc(OC)c(C)c1O</smiles> is Aspidinol D. It has the role of metabolite. Its functional parent is phloroglucinol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C(CCCCC[C@H]([C@H](C)[NH3+])[NH3+])(=O)[O-]</smiles> is (7R,8S)-7,8-diammoniononanoate. It is a conjugate acid of (7R,8S)-7,8-diaminononanoic acid. It is also related to or classified as 7,8-diaminononanoate cation .
The molecule <smiles>OS(S)=O</smiles> is sulfurothious S-acid. It is a conjugate acid of thiosulfite(1-). It is also related to or classified as thiosulfurous acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. 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]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)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[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)NC(=O)C)O[C@H]6[C@@H]([C@H](O[C@H]([C@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)CO[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)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)O)O)O)O)O)NC(=O)C)O)CO)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)O)O)O)O)O</smiles> is an amino oligosaccharide (tetradecasaccharide) consisting of three trisaccharide units, each consisting of two beta-D-galactose residues and one N-acetyl-beta-D-glucosamine residue all linked (1->4), two of the units of which are linked (1->2) and (1->4) to a single alpha-D-mannose residue and the other linked (1->2) to another alpha-D-mannose residue, with the two mannose residues being linked (1->3) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O</smiles> is a triterpenoid saponin that is a trisaccharide derivative of madecassic acid. Isolated from Centella asiatica, it exhibits anti-inflammatory, antioxidant and antirheumatic activities. It has a role as an antioxidant, an anti-inflammatory agent, an antirheumatic drug, a vulnerary and a plant metabolite. It is a pentacyclic triterpenoid, a trisaccharide derivative, a carboxylic ester and a triterpenoid saponin. It derives from a madecassic acid. It derives from a hydride of an ursane.
The molecule <smiles>COc1cc(O)c(C(=O)CC(C)C)c(O)c1C</smiles> is aspidinol C. It has the role of metabolite. Its functional parent is phloroglucinol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(C)OC</smiles> is an ether compound having methyl and isopropyl as the two alkyl groups. It has a role as an anaesthetic.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> is Okanin 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=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]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Ins-1-P-Cer(t18:0/2-OH-24:0). It is a conjugate acid of Man-beta1-6-Ins-1-P-Cer(t18:0/2-OH-24:0)(1-). It is also related to or classified as mannosylinositol phosphophytoceramide .
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a 12-HPEPE in which the hydroperoxy group at positions 12 has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 12(S)-HpEPE(1-).
The molecule <smiles>[H]C(=CC(=O)C(O)=O)c1sc2ccccc2c1O</smiles> is A 2-oxo monocarboxylic acid that is 2-oxobut-3-enoic acid in which one of the methyl hydrogens is substituted by a 3-hydroxy-1-benzothiophen-2-yl group. It is a conjugate acid of 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate. It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as 1-benzothiophenes.
The molecule <smiles>N1CCCNCCCCNC(C=CC=2C=C(C(=CC2)OS(O)(=O)=O)OC=3C=CC(=CC3)C=CC1=O)=O</smiles> is A spermidine alkaloid with formula C25H29N3O7S that is biosynthesised by Arabidopsis thaliana. It has the role of plant metabolite. Its functional parent is 4-coumaric acid. It is also related to or classified as secondary carboxamide .      It is also related to or classified as enamide . It is also related to or classified as aromatic ether, cyclic ether, aryl sulfate, spermidine alkaloid, secondary amino compound, azamacrocycle.
The molecule <smiles>CC(C)(C/C(=N\\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It derives from an isobutylglucosinolic acid. It is a conjugate acid of a glucoconringiin(1-).
The molecule <smiles>[H][C@]12C[C@@]3([H])C(CC)=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1ccccc31)N2C</smiles> is alstophyllan. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>O=C([C@H]1CO[C@@H](C1)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is hyperione B, (rel)-. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>O[Si](O)(O)[O-]</smiles> is a monovalent inorganic anion that consists of silicic acid in which one of the four OH groups has been deprotonated. It is a silicate ion and a monovalent inorganic anion. It is a conjugate base of a silicic acid. It is a conjugate acid of a dihydrogensilicate(2-).
The molecule <smiles>CCN1C(=O)C2=C(CC(S2)C)N=C1SCC(=O)NC3=NN=C(S3)SCC</smiles> is 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
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 disaccaride that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-D-glucopyranoside. It is an alpha-D-glucoside and a glycosylgalactose. It derives from an alpha-D-galactose.
The molecule <smiles>S(OC=1C=C2OC(C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> is Luteolin 7-sulfate-3'-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.