mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)OS(=O)(=O)O)O</smiles> is a disaccharide sulfate consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and beta-D-xylopyranose joined in sequence by a (1->4) glycosidic bond. It is a glucosiduronic acid, a disaccharide derivative and an oligosaccharide sulfate. It derives from a beta-D-xylose.
The molecule <smiles>OC=1C=CC(=CC1OC)C=2OC3=CC(=CC(=C3C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C[C@@](CC(O)=O)(O)C)O)O)O[C@@H]5OC[C@@]([C@]5(O)[H])(CO)O)=O)O)OC</smiles> is A viscumneoside that is viscumneoside IV in which the hydroxy group at position 2 of the glucosyl moiety has been converted to the corresponding beta-D-apifuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has the role of plant metabolite. Its functional parent is viscumneoside IV. Its functional parent is rhamnacene. Its functional parent is 3-hydroxy-3-methylglutaric acid. Its functional parent is beta-D-apiose.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as tertiary alcohol .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as viscumneoside, dicarboxylic acid monoester.
The molecule <smiles>C(C(CNC(COC=1C=C(C=CC1)[C@@H](CCC2=CC(=C(C=C2)OC)OC)OC([C@H]3N(C([C@@H](CC)C4=CC(=C(C(=C4)OC)OC)OC)=O)CCCC3)=O)=O)CN(C)C)NC(COC=5C=C(C=CC5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC([C@H]7N(C([C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC)=O)CCCC7)=O)=O</smiles> is A tertiary amino compound that is 2-(aminomethyl)-N,N-dimethylpropane-1,3-diamine in which the primary ammino groups have each been acylated by condensation with the carboxy group of 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy}acetic acid, the hydroxy groups of which have been esterified by condensation with the carboxy group of L-pipecolic acid, the nitrogen of which has been acylated by condensation with (2S)-2-(3,4,5-trimethoxyphenyl)butyric acid. It is a synthetic, cell-permeable ligand that can be used to induce homodimerization of fusion proteins containing the DmrB domain. It has the role of ligand. It is also related to or classified as carboxylic ester . It is also related to or classified as aromatic ether, N-acylpiperidine, tertiary amino compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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=C1N[C@H](C(=O)N[C@H]1C(C)C)CC=2C3=C(C=CC=C3)NC2</smiles> is L-valyl-L-tryptophan anhydride. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of thymidine 5'-diphosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1C[C@@H](C=C(C)C)[C@@](C)(CCC(O)=O)[C@@H]1COC1=CC2=C(C=CC(=O)O2)C=C1</smiles> is A member of the class of coumarins that is 2H-chromen-2-one substituted by a [(1R,2R,3S,5S)-2-(2-carboxyethyl)-2,5-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopentyl]methoxy group at position 7. It is isolated from the roots of Ferula sinaica. It has the role of geroprotector. It has the role of plant metabolite. It is also related to or classified as coumarins, monocarboxylic acid, aromatic ether, sesquiterpene lactone, olefinic compound.
The molecule <smiles>O.[O-]S(=O)(=O)[O-].[Fe+2]</smiles> is a hydrate that is the monohydrate form of iron(2+) sulfate. It is obtained from the heptahydrate by heating above 65℃. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in solid-dosage treatments; for liquid-dosage treatments, the heptahydrate is normally used). It has a role as a nutraceutical, an anti-anaemic agent and a reducing agent. It is a hydrate and an iron molecular entity. It contains an iron(2+) sulfate (anhydrous).
The molecule <smiles>COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1Cc1nc(cc3c4cc(O)ccc4n([C@@H]2C)c13)C(O)=O</smiles> is Adifoline. It is also related to or classified as methyl ester . It is also related to or classified as indole alkaloid.
The molecule <smiles>CN[C@@H](CC1=CN=CN1)C(=O)O</smiles> is a N(alpha)-methyl-L-histidines that is L-histidine bearing a single methyl substituent at the N(alpha)-position. It is a tautomer of a N(alpha)-methyl-L-histidine zwitterion.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of two beta-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->6) glycosidic bonds. It is also related to or classified as trisaccharide.
The molecule <smiles>S([C@]1(NC(=O)[C@](O)(CC=2C3=C(C=CC=C3)NC2)NC1=O)C(C)C)C</smiles> is Polanrazine C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1CC=C(C2)C)C)/C(=C/[C@@H](CC)C)/C</smiles> is Pyrenulic acid B. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O</smiles> is A 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 3,4-dihydroxy-5-polyprenylbenzoate.
The molecule <smiles>N[C@@H](C[Se](O)=O)C(O)=O</smiles> is an alpha-amino acid consisting of L-alanine having a selenino group attached at the 3-position. It is also related to or classified as selenocysteines, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>Cc1cc(O)cc(C)c1Cl</smiles> is A member of the class of phenols that is 3,5-xylenol which is substituted at position 4 by chlorine. It is bactericidal against most Gram-positive bacteria but less effective against Staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffective against bacterial spores. It has the role of molluscicide. It has the role of antiseptic drug. It has the role of disinfectant. Its functional parent is 3,5-xylenol. It is also related to or classified as phenols . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>CC(CCC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)O)O)O</smiles> is a member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 19. It is a bridged compound, a cyclic ether, a hydroxy monocarboxylic acid, a secondary allylic alcohol, a thromboxane and a diol. It derives from a carbocyclic thromboxane A2. It is a conjugate acid of a 19-hydroxycarbocyclic thromboxane A2(1-).
The molecule <smiles>CC=1C=CC(C)=C(C1)C2=CC(C(F)(F)F)=NN2C3=CC=C(C=C3)S(N)(=O)=O</smiles> is 2,5-dimethylcelecoxib. It has the role of geroprotector. It is also related to or classified as organic molecular entity.
The molecule <smiles>BrC1=C2C(=O)C3=C(O[C@](CCC=C(C)C)(C)[C@H]4[C@@H]3C=C(CC4)C)C(C2=C(O)C=C1O)=O</smiles> is Marinone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1</smiles> is A tetrahydroxyflavan that is  (2S)-flavan substituted by hydroxy groups at positions 3, 5, 7 and 4' respectively. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of plant metabolite. It is also related to or classified as catechin . It is also related to or classified as tetrahydroxyflavan.
The molecule <smiles>C1=C([C@@]2([C@@H](C[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)OC(C4=C(C(=C(C=C4O)[O-])Cl)C)=O)O)CO</smiles> is 6'-chloromelleolide F(1-). It is also related to or classified as sesquiterpene . It is also related to or classified as dihydroxybenzoate . It is also related to or classified as organochlorine compound . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>[I]</smiles> is chemical element with atomic number 53. It has the role of micronutrient. It has the role of human metabolite. It is also related to or classified as halogen .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC</smiles> is a phosphatidylcholine 26:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and octanoyl respectively. It derives from an octanoic acid and an octadecanoic acid.
The molecule <smiles>O([C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively. It is also related to or classified as trisaccharide.
The molecule <smiles>[C@]1(C([C-](C(C)=O)C(N1)=O)=O)([C@H](CC)C)[H]</smiles> is an organic anion that is the carbanion obtained by removal of the acidic proton from position 3 of tenuazonic acid; major speies at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>O=C(OC1=C(OC(=O)C)C(=C2[C@H](OC)O[C@@H](C2=C1OC(=O)C)[C@@H]3OCC=4C3=C(OC(=O)C)C(OC(=O)C)=C(OC(=O)C)C4C)C)C</smiles> is Spicarin D. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O=C1O[C@H](OC)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CCC5)C)C)=O</smiles> is Oidiolactone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)C)C=C4)COC6OC(C(O)C(O)C6O)C</smiles> is Isorhamnetin 3-rutinoside 4'-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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](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 A branched amino hexasaccharide derivative that is beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the D-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 sugar, amino hexasaccharide.
The molecule <smiles>CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(O)=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O</smiles> is A cobalt corrinoid that is cobyric acid having a 5'-adenosyl group attached to the central cobalt atom. Its functional parent is cobyric acid. It is a conjugate acid of adenosylcobyrate. It is also related to or classified as cobalt corrinoid.
The molecule <smiles>C[C@@H]1C(=O)C(=C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-(2R,6S)-4-hydroxy-2-methyl-3-oxo-3,6-dihydro-2H-pyran-3(6H)-one; major species at pH 7.3. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose.
The molecule <smiles>C=12[C@H]([C@@](CC([O-])=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC([O-])=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC([O-])=O)(CC([O-])=O)C)C(=C7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@@H]3[C@@]4([C@H](C([C@@H](O)CC4)(C)C)CC[C@H]3C2)C</smiles> is Penicillipyrone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O)O[C@@H]([C@H]1O)C(O)=O)(O)(=O)=O</smiles> is A disaccharide sulfate consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and beta-D-xylopyranose joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-xylose. It is also related to or classified as glucosiduronic acid, oligosaccharide sulfate, disaccharide derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC(=S)Nc1ccc(Br)cc1</smiles> is (4-bromophenyl)thiourea. Its functional parent is thiourea. It is also related to or classified as thioureas.
The molecule <smiles>CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1</smiles> is the S enantiomer of nomifensine. It is also related to or classified as nomifensine .
The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(C(C[C@@]4(C)[C@@]2([H])CCC4=O)=O)[H])[H]</smiles> is A 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17. It has the role of EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor. It has the role of androgen. It has the role of marine metabolite. It has the role of human urinary metabolite. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 11-oxo steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as androstanoid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)C5=CC=C(C=C5)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a alpha-L-arabinopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a plant metabolite. It is a glycosyloxyflavone, an alpha-L-rhamnoside, an alpha-L-arabinopyranoside and a dihydroxyflavone. It derives from a kaempferol.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C1=2NC(C=C3N=C(C=C4NC5=C(C6=NC(=C1)[C@H]([C@@H]6CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[C-](C(C5=C4C)=O)C(=O)OC)C(=C3C)CC)=C(C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is the carbanion obtained by removal of the acidic proton from position 21 of pheophytin a. Major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>O=C1OC(=CC=2C1=C(O)C3=C(C(=O)C4(OC)C(C3O)(O4)C56OC5(OC)C(=O)C=7C=C8C=C(C)OC(C8=C(C7C6O)O)=O)C2)C</smiles> is Xanthoepocin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O</smiles> is the 5'-selenonooxyphosphate ester of adenosine. It has the role of mouse metabolite. Its functional parent is adenosine. It is also related to or classified as adenosine 5'-phosphate.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is the (2S,3S)-stereoisomer of dihydromyricetin. It is a dihydromyricetin and a secondary alpha-hydroxy ketone. It is an enantiomer of a (+)-dihydromyricetin.
The molecule <smiles>C1C2(CC3CC(CC1C3)C2)C4=C(C=CC(=C4)C5=CC=C6C(=C5)C=CC(=C6)C(=O)O)O</smiles> is A naphthoic acid that is 6-phenylnaphthylene-2-carboxyic acid in which the phenyl substituent has been substituted at positions 3 and 4 by adamant-1-yl and hydroxy groups, respectively. It acts as a selective agonist of retinoic acid receptor (RAR)gamma and induces cell cycle arrest and apoptosis in various cancer cells. It has the role of apoptosis inducer. It has the role of retinoic acid receptor gamma agonist.   It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, naphthoic acid, adamantanes.
The molecule <smiles>O=C1C=2O[C@]3([C@H]([C@]4([C@@H](C(CCC4)(C)C)CC3)C)CC2C(=O)C=C1CO)C</smiles> is BE-40644. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1N[C@@](OC)(C(=O)NC1=CC=2C3=C(C=CC=C3)NC2)CO</smiles> is Oidioperazine C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN1C[C@H](c2ccccc2)c2cccc(N)c2C1</smiles> is the R enantiomer of nomifensine. It is also related to or classified as nomifensine .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OCCCN)CO)O)O</smiles> is the organophosphate oxoanion formed by proton loss from the phospho group of 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate. It is a conjugate base of a 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate.
The molecule <smiles>C1=CC=CC(=C1C(F)(F)F)C(C(C#N)(C(OCCOC)=O)C2=CC=C(C=C2)C(C)(C)C)=O</smiles> is A nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-trifluoromethylbenzoyl, p-tert-butylphenyl, and (2-methoxyethoxy)carbonyl groups. It is also related to or classified as 2-methoxyethyl ester . It is also related to or classified as nitrile . It is also related to or classified as beta-ketoester, (trifluoromethyl)benzenes.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC=C(C)C[C@@]1([H])C2(C)C</smiles> is A car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has R configuration at position 1 and S configuration at position 6. It is also related to or classified as car-3-ene .
The molecule <smiles>O=C1O[C@H](CCCC(=O)[C@@H](O)[C@H](CC=CC2=C1C(O)=CC(=C2OC)OC)O)C</smiles> is Hamigeromycin A. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is alpha-D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted to the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. Its functional parent is alpha-cellobiose. Its functional parent is alpha-D-Glcp-(1->2)-alpha-D-Glcp. It is also related to or classified as glucotriose.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)C4OCC(O)(C4O)COC(=O)/C=C/C5=CC=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5</smiles> is 6-{4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C</smiles> is a steroid ester obtained by the formal condensation of the hydroxy group of phytosterol with acetic acid. It has been obtained from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite and a plant metabolite. It is a steroid ester and an acetate ester. It derives from a stigmasterol. It derives from a hydride of a stigmastane.
The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO)CO</smiles> is A galactotriose consisting of beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-alpha-D-Galp. Its functional parent is alpha-D-galactosyl-(1->3)-D-galactose. It is also related to or classified as galactotriose.
The molecule <smiles>C1=CC=CC(=C1C(F)(F)F)C([C@](C#N)(C(OCCOC)=O)C2=CC=C(C=C2)C(C)(C)C)=O</smiles> is A 2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate that has S configuration. It is also related to or classified as 2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate .
The molecule <smiles>C1[C@@H]2[C@@]([C@@]3([C@@](C1)(C([C@@H](C4=C(CC[C@](C4(C)C)([C@H]3O)[H])C)O)=O)C)[H])(O)CO2</smiles> is 2alpha,4alpha,10beta-trihydroxy-5beta,20-epoxytax-11-en-9-one. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as oxetanes, taxane diterpenoid, tetracyclic diterpenoid.
The molecule <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)[C@H]3[C@H]1CO[C@](C3)(OCCC4=CC=CC=C4)C</smiles> is 3-O-2'-phenylethyl-4a,10a-dihydrofusarubin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CC=C(C)C[C@]1([H])C2(C)C</smiles> is A car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6. It is also related to or classified as car-3-ene .
The molecule <smiles>OCc1c[nH]c2ccccc12</smiles> is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as indolyl alcohol.
The molecule <smiles>CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]</smiles> is a fourth-generation cephalosporin antibiotic having 6,7-dihydro-5H-cyclopenta[b]pyridinium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cyclopentapyridine and a cephalosporin.