mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(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](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]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 octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups and the GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6S,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. 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]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O</smiles> is an amino disaccharide that consists of two 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by a (1->4)-linkage. It is also related to or classified as amino disaccharide, carbohydrate acid derivative.
The molecule <smiles>CCCCCCCCCC(C)C(C(=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)O</smiles> is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methyldodecanoyl-CoA; major species at pH 7.3. It derives from a 3-methyldodecanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methyldodecanoyl-CoA.
The molecule <smiles>CCCC1CCOC(S1)C</smiles> is an organosulfur heterocyclic compound and an oxacycle that is 1,3-oxathiane substituted by a methyl group at position 2 and a propyl group at position 4 respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OC(=O)[C@H](CO)N)O)O)N</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-seryl-AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a L-seryl-AMP.
The molecule <smiles>COc1cc2occc(=O)c2c(O)c1OC</smiles> is A member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is chromone.  It is also related to or classified as phenols . It is also related to or classified as chromones, aromatic ether.
The molecule <smiles>COc1cc2C(=O)C3=C(C(=O)c2cc1O)C(C)(C)[C@@H](C)O3</smiles> is (3R)-6-hydroxy-7-methoxy-alpha-dunnione, (-)-. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>CCCBr</smiles> is a bromoalkane that is propane carrying a bromo substituent at position 1. It has a role as a neurotoxin and a solvent. It is a bromoalkane and a bromohydrocarbon.
The molecule <smiles>O=C1[C@]23C=4N(C=5C2=CC=CC5)C(=O)C=CC4[C@@](C1)(/C(/CN(CC3)C)=C\CO)[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H22N2O3, isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as organic heteropentacyclic compound, cyclic ketone, tertiary amino compound, monoterpenoid indole alkaloid, olefinic compound.
The molecule <smiles>CCCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC=CNC2=O)C</smiles> is 2-oxo-1H-pyridine-3-carboxylic acid [2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl] ester. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A hydroxytoluene that is o-cresol carrying nitro substituents at positions 4 and 6. It has the role of fungicide. It has the role of herbicide. It has the role of dinitrophenol insecticide. Its functional parent is o-cresol. Its functional parent is 2,4-dinitrophenol. It is also related to or classified as hydroxytoluene . It is also related to or classified as nitrotoluene, dinitrophenol acaricide.
The molecule <smiles>N[C@H](C([O-])=O)C(=O)COP([O-])([O-])=O</smiles> is A triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate OH groups of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion, organophosphate oxoanion.
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,7R,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>C1=CC=C(C=C1)NS(=O)(=O)O</smiles> is a sulfamic acid having a phenyl group attached to nitrogen. It derives from an aniline. It is a conjugate acid of a benzenamine sulfate(1-).
The molecule <smiles>CC(=NCCCC[C@@H](C(=O)O)N)N.Cl.Cl</smiles> is a hydrochloride salt prepared from N(6)-acetimidoyl-L-lysine and two equivalents of hydrogen chloride. A selective inhibitor of inducible nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a N(6)-acetimidoyl-L-lysinium(2+).
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group. It has a role as an antibacterial drug, an epitope and a drug allergen. It is a penicillin allergen and a penicillin. It is a conjugate acid of a benzylpenicillin(1-).
The molecule <smiles>COc1ccc2C(=O)C3C(O[C@H](C)C3(C)C)C(=O)c2c1</smiles> is (3R)-7-methoxy-alpha-dunnione, (-)-. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](OC(=O)\C=C\c2ccccc2)[C@H]1O)O[C@@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(Cc1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> is vandateroside III, (-)-. It has the role of metabolite. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>[Xe+]</smiles> is xenon(.1+). It is also related to or classified as inorganic radical cation, monoatomic xenon.
The molecule <smiles>O1C=2C=C(CC=3N=C(N(C3)C)/N=C/4\N=C(N(C4=O)C)N)C=CC2OC1</smiles> is clathridimine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane with 27 carbon atoms. It has a role as a volatile oil component and a plant metabolite.
The molecule <smiles>[O-][N+](=O)C=C</smiles> is A nitroalkene having ethenyl as the alkene portion. It is also related to or classified as nitroalkene.
The molecule <smiles>CCOC(=O)C1=CC=C(O1)CNC(=O)C2=C(OC(=C2)C(C)(C)C)C</smiles> is 5-[[[(5-tert-butyl-2-methyl-3-furanyl)-oxomethyl]amino]methyl]-2-furancarboxylic acid ethyl ester. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>C1=C(NC(=O)C(=C1O)CCC(=O)O)C(=O)O</smiles> is a pyridone that is 6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 2-carboxyethyl group at position 5. It is an oxo dicarboxylic acid, a pyridone and a monohydroxypyridine. It derives from a picolinic acid. It is a conjugate acid of a 5-(2'-carboxyethyl)-4,6-dihydroxypicolinate.
The molecule <smiles>Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1</smiles> is an imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has the role of H4-receptor agonist. It has the role of H3-receptor antagonist.  It is also related to or classified as organochlorine compound . It is also related to or classified as imidazoles, imidothiocarbamic ester.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC12C(=O)C3=CC=CC=C3N(C1(O2)C)O)/C)/C)C</smiles> is an epoxide resulting from the oxidation of the double bond at the 2-3 position of aurachin C. It is an epoxide, a member of hydroxylamines, an aromatic ketone and an organic heterotricyclic compound. It derives from an aurachin C.
The molecule <smiles>CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F</smiles> is an aromatic amide that is acetamide in which the amino hydrogens have been replaced by a propan-2-yl and 4-fluorophenyl groups while the methyl hydrogen is replaced by a [5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy group. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of monofluorobenzenes, an aromatic amide and a member of thiadiazoles.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)NC(=O)C)CO)O)O</smiles> is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-gucoopyranose units by (2->3), (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is a member of neuraminic acids and an amino pentasaccharide.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(COC(=O)C[C@](O)(Cc3ccc(O)cc3)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is vandateroside II, (-)-. It has the role of metabolite. It is also related to or classified as glycoside .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OCCN)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A synthetic phosphate-linked oligosaccharide analogue that is the 2-aminoethyl glycoside of a pseudotetrasaccharide corresponding to a repeating unit of the Streptococcus pneumoniae type 6B capsular polysaccharide. It is also related to or classified as phosphate-linked oligosaccharide analogue.
The molecule <smiles>C[C@H]1OC2=C(C(=O)c3ccc(O)cc3C2=O)C1(C)C</smiles> is (3R)-7-hydroxy-alpha-dunnione. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>C1=CC(=CC(=C1)F)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> is 3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2</smiles> is a carbamate ester that is the O-ethyl carbamate of 2-(4-phenoxyphenoxy)ethylamine. It has a role as a juvenile hormone mimic, an environmental contaminant, a xenobiotic and an insecticide. It is an aromatic ether and a carbamate ester. It derives from a 4-phenoxyphenol.
The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is genistein substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glucosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound and a member of 7-hydroxyisoflavones. It derives from a genistein.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](C)O</smiles> is A linear tetrasaccharide that consists of a 6-C-methyl-D-mannosyl residue at the non-reducing end and three D-mannosyl resides joined by sequential alpha-(1->2)-, alpha-(1->2)- and alpha-(1->3)-linkages. It is also related to or classified as tetrasaccharide . It is also related to or classified as deoxy oligosaccharide.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC[C@H]1[C@H](O1)/C=C/C(C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 11. It has a role as a rat metabolite. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C</smiles> is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.
The molecule <smiles>CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-]</smiles> is a cephalosporin carboxylis acid anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups, formed by proton loss from the carboxy group of ceftriaxone. It is a conjugate base of a ceftriaxone.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(COC(=O)C[C@](O)(Cc3ccc(O)cc3)C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is vandateroside I, (-)-. It has the role of metabolite. It is also related to or classified as glycoside .
The molecule <smiles>C[C@H]1OC2=C(C(=O)c3ccccc3C2=O)C1(C)C</smiles> is (3R)-alpha-dunnione. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a primary alcohol, a guaiacyl lignin and a member of guaiacols. It derives from a coniferol and a ferulic acid.
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](C)O</smiles> is A deoxyheptose that is L-glycero-D-manno-heptopyranose in which the 7-hydroxy group is substituted by hydrogen. Its functional parent is D-mannopyranose. It is also related to or classified as deoxyheptose.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)C(=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucopyranuronic acid consisting of beta-D-xylosyl and beta-D-glucuronic acid residues joined by a (1->3) glycosidic linkage. Its functional parent is beta-D-xylose. Its functional parent is beta-D-glucuronic acid. It is also related to or classified as glycosylglucopyranuronic acid, carbohydrate acid.
The molecule <smiles>C1=CC=C2C(=C1)C=CN=N2</smiles> is an azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines. It is a mancude organic heterobicyclic parent, a member of cinnolines, an azaarene and an ortho-fused heteroarene.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid.
The molecule <smiles>C(C(=O)/C=C/C(=O)O)C(=O)C(=O)O</smiles> is a 4,6-dioxohept-2-enedioic acid that is pyruvic acid substituted at position 3 by a fumaryl group. It is a 4,6-dioxohept-2-enedioic acid and a beta-diketone. It derives from a pyruvic acid. It is a conjugate acid of a 3-fumarylpyruvate(2-).
The molecule <smiles>C[C@H]1OC2=C(C(=O)C(=O)c3ccccc23)C1(C)C</smiles> is (3R)-Dunnione, (rel)-. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>OC(=O)C[C@](O)(Cc1ccc(O)cc1)C(O)=O</smiles> is Eucomic acid, (-)-. It has the role of metabolite. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>N[C@@H](CCCCNC(N)=O)C(O)=O</smiles> is A L-lysine derivative that is L-lysine having a carbamoyl group at the N(6)-position. It is found in individuals with urea cycle disorders. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as L-lysine derivative, ureas, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC1=C(C=CC=C1Cl)NC(=O)C2C(=C(C(=NC3=CC=CC=C3)S2)C4=NC5=CC=CC=C5S4)N</smiles> is 3-amino-4-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)-5-phenylimino-2H-thiophene-2-carboxamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC)NC(=O)C)O)O)O</smiles> is a methyl glycoside that is beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-GlcpNAc (LacLe(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC1OC[C@H]2OC(O)[C@@H](O)[C@@H]2O)CO)C3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A trisaccharide consisting of D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->2) and (1->5) glycosidic bonds. Its functional parent is D-Manp-(1->2)-D-Araf. It is also related to or classified as trisaccharide.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#38-CoA; major species at pH 7.3. It is a conjugate base of an oscr#38-CoA.
The molecule <smiles>O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> is A flavan-3,3',4,4',5,5',7-heptol that has (2R,3S,4S) configuration. It has the role of metabolite. Its functional parent is (+)-gallocatechin. It is also related to or classified as (2R,3S,4S)-leucoanthocyanidin . It is also related to or classified as flavan-3,3',4,4',5,5',7-heptol . It is also related to or classified as leucoanthocyanidin .
The molecule <smiles>C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl</smiles> is a hydrate that is the pentahydrate form of spectinomycin hydrochloride. An antibiotic that is active against gram-negative bacteria and used to treat gonorrhea. It has a role as an antimicrobial agent and an antibacterial drug. It is a hydrate and a hydrochloride. It contains a spectinomycin(2+).
The molecule <smiles>CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC=C2C3CC3C4CC4</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 2-[1,1'-bi(cyclopropyl)-2-yl]aniline. It is an aromatic amide, an organofluorine compound, a member of pyrazoles, a ring assembly and a member of cyclopropanes.
The molecule <smiles>CC(=O)N(C1=CC(=C(C=C1)O[Si])[N+](=O)[O-])[Si]</smiles> is an acetamide that is acetaminophen (paracetamol) substituted on the phenolic oxygen and the amido nitrogen with trimethylsilyl groups It contains a trimethylsilyl group. It derives from a paracetamol.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@@]2([H])CC[C@](C)(OC(=O)\C=C\c3ccccc3)[C@@]12[H]</smiles> is 8-O-cinnamoylmussaenosidic acid. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O</smiles> is cannogenin.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as steroid aldehyde, 14beta-hydroxy steroid, 19-oxo steroid.
The molecule <smiles>CCCC(=O)CC[C@H]1OC(=O)c2c(O)c(OC)c(OC)cc12</smiles> is Colletotrialide, (+)-. It has the role of metabolite. It is also related to or classified as 2-benzofurans.
The molecule <smiles>C1=2C(=NC(CN1)C(C(C)O)O)C(N=C(N2)N)=O</smiles> is 6,7-dihydrobiopterin. It has the role of human metabolite. It is also related to or classified as biopterins, dihydropterin.
The molecule <smiles>C(=O)([O-])[O-].[K+].[K+]</smiles> is a potassium salt that is the dipotassium salt of carbonic acid. It has a role as a catalyst, a fertilizer and a flame retardant. It is a carbonate salt and a potassium salt.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O</smiles> is a pentacyclic triterpenoid that is 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid bearing an oxo substituent at position 2, a hydroxy substituent at position 3 and two methyl groups at positions 9 and 13. An antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-alpha-induced NFkappaB activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 muM). It has a role as an antioxidant, an anti-inflammatory drug, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent, a Hsp90 inhibitor and a metabolite. It is a pentacyclic triterpenoid and a monocarboxylic acid.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-D-Man having alpha-configuration at the reducing end anomeric centre. It is also related to or classified as beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp .