mingxuzhang/ChEBI-Augmented huggingface dataset:
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)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=C([H])c1ccc(O)cc1)C(C)=O</smiles> is an enone in which a 4-hydroxyphenyl group is attached to the beta-carbon atom of but-3-en-2-one. It is also related to or classified as phenols . It is also related to or classified as enone .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>Cc1cc2C(=O)C=C3C(C)(C)[C@@H](O)CC[C@]3(C)c2cc1O</smiles> is A diterpenoid that is podocarpa-5,8,11,13-tetraen-7-one substituted by hydroxy groups at positions 3 and 12 and a methyl group at position 13 (the 3beta stereoisomer). Isolated from Securinega suffruticosa, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diterpenoid . It is also related to or classified as phenols . It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as carbotricyclic compound, aromatic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.
The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is an amino disaccharide consisting of two N-acetylneuraminic acid residues joined by an (alpha-2->8)-linkage. It is also related to or classified as amino disaccharide.
The molecule <smiles>COc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 6 and 7 and a methoxy group at position 3. It has the role of plant metabolite. It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>[H+].[Na+].[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organic sodium salt that is the trisodium salt of guanosine 5'-(beta,gamma-methylene)triphosphate. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>COc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7,4'-dihydroxyisoflavone substituted by a methoxy group at position 3'. It is isolated from the heart woods of Maackia amurensis subsp buergeri and Dalbergia louveli and exhibits antiplasmodial ativity. It has the role of metabolite. It has the role of antiplasmodial drug.  It is also related to or classified as 7-hydroxyisoflavones . It is also related to or classified as methoxyisoflavone.
The molecule <smiles>CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O</smiles> is a quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position. It has a role as an antimalarial, a non-steroidal anti-inflammatory drug, a drug allergen, a prodrug, an EC 2.1.1.8 (histamine N-methyltransferase) inhibitor and an anticoronaviral agent. It is a member of phenols, an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of an amodiaquine(1+).
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylrhamnose consisting of alpha-D-rhamnose having an alpha-D-rhamnosyl residue attached at the 3-position. It has the role of epitope. It is also related to or classified as glycosylrhamnose.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP(O)(O)=O</smiles> is A steroid phosphate that is the 21-O-phospho derivative of cortisol. It is a conjugate acid of cortisol phosphate(2-). It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as cortisol ester, 17alpha-hydroxy steroid, steroid phosphate.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)C(O[C@@H]1CO)O)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO</smiles> is an amino pentasaccharide that is D-mannopyranose in which the hydroxy group at positions 2 and 4 have been converted to the beta-D-galactopyranosyl-(1->4)-2-acetamido-alpha-D-glucopyranoside and the beta-D-galactopyranosyl-(1->4)-2-acetamido-beta-D-glucopyranoside respectively. It is also related to or classified as acetamides, amino pentasaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>CS(=O)c1cc(O)cc(CO)c1O</smiles> is A benzyl alcohol with hydroxy substituents at positions 2 and 5 and a methanesulfinyl group at position 3. It is a fungal secondary metabolite from Ampelomyces sp. SC0307 and has antibacterial activity against Escherichia coli, Pseudomonas aeruginosa and Proteus vulgaris. It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as sulfoxide .  It is also related to or classified as hydroquinones . It is also related to or classified as benzyl alcohols.
The molecule <smiles>CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-]</smiles> is an N(2)-acetylglutaminate that has L-configuration; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-glutamine. It is an enantiomer of a N-acetyl-D-glutaminate.
The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC[C@](C)(O)[C@H](C1)C2(C)C</smiles> is the 8S-epimer of cedrol. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as cedrane sesquiterpenoid.
The molecule <smiles>C[C@H]1O[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]1NC(C)=O</smiles> is an amino disaccharide consisting of an alpha-D-rhamnos residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position. It is also related to or classified as amino disaccharide.
The molecule <smiles>CC(\C=C\C=C1\N(CCS(O)(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O</smiles> is A arenesulfonic acid in which two sulfonated indole moieties are linked via a 4-methylhepta-1,3,5-triene-1,7-diyl chain. It is a conjugate acid of tetrasulfocyanine(3-). It is also related to or classified as indoles, arenesulfonic acid, iminium betaine.
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)CC3=CC=NC=C3</smiles> is 1-[(3S,9R,10R)-12-[(2R)-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]-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>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-alpha-D-GalpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is alpha. It has the role of epitope. It is also related to or classified as alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-D-GalpNAc .
The molecule <smiles>C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@](O)(CO)C3)C(O)=O</smiles> is A ent-kaurane diterpenoid that is ent-kaurane-19-oic acid substituted by hydroxy groups at positions 16 and 17 (the 16beta stereoisomer). It is isolated from Helianthus sp. and Annona squamosa and exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. It is also related to or classified as primary alcohol . It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as hydroxy monocarboxylic acid, bridged compound, ent-kaurane diterpenoid.
The molecule <smiles>CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of methotrexate. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It contains a methotrexate(2-).
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is also related to or classified as N-glycosyl compound . It is also related to or classified as deoxy oligosaccharide derivative.
The molecule <smiles>CC1CCC(CC1)NC(=O)N(CCCl)N=O</smiles> is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group. It has the role of alkylating agent. It has the role of antineoplastic agent. It has the role of carcinogenic agent. It is also related to or classified as organochlorine compound . It is also related to or classified as N-nitrosoureas.
The molecule <smiles>CC(C)Cc1c2O[Fe]O[n+]2c(CC(C)C)c2O[Fe]O[n+]12</smiles> is A iron chelate in which the four oxygen atoms from pulcherriminic acid are coordinated with two iron atoms. A red extracellular pigment formed by a number of species of bacteria and some species of yeast after growth in media enriched in iron(III). It has the role of biological pigment. Its functional parent is pulcherriminic acid. It is also related to or classified as iron chelate.
The molecule <smiles>COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', 2-hydroxy benzyl group at position 3' and methoxy group at position 6'. It is isolated from the aerial parts of   Ellipeiopsis cherrevensis  and exhibits antibacterial, antimalarial and antineoplastic activity. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antimalarial. Its functional parent is trans-chalcone. It is also related to or classified as chalcones . It is also related to or classified as resorcinols.
The molecule <smiles>CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O</smiles> is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (S)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin.
The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](O)O[C@H](C)[C@@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of two D-rhamnose units, each linked to a third alpha-D-rhamnose by an alpha-(1->2)- and an (1->3)- linkage, respectively. It is also related to or classified as trisaccharide.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three beta-D-gluopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is beta-cellobiose. It is also related to or classified as glucotriose.
The molecule <smiles>OC(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O</smiles> is A pyrazoles which is pyrazole-3-carboxylic acid substituted by an oxo group at position 5, a 4-sulfophenyl group at position 1 and (4-sulfophenyl)diazenyl group at position 4. It is a conjugate acid of tartrazine(3-). It is also related to or classified as monocarboxylic acid, pyrazoles, arenesulfonic acid, monoazo compound.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide consisting of a linear sequence of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-galactosamine residues linked (2->3) and (1->6), to the N-acetyl-D-galactosamine residue of which is also linked (2->6) another alpha-neuraminyl residue. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[H][C@]12C[C@@](C)(O)CCC1=C(CO)CC[C@@H]2C(C)C</smiles> is A cadinane sesquiterpenoid that is 1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol substituted by hydroxymethyl group at position 5, isopropyl group at position 8 and a methyl group at position 2 (the 2S,8R,8aR stereoisomer). Isolated from the culture broth of Tyromyces chioneus, it exhibits anti-HIV-1 activity. It has the role of metabolite. It has the role of anti-HIV-1 agent.  It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as cadinane sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>COCO[C@H]1C[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CC=CCO3)O)O[C@@H]1CC(=O)O</smiles> is an organic heterotricyclic compound comprising a decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin ring system having hydroxy, methoxymethyl and carboxymethyl substituents. It has a role as a hapten. It is a polycyclic ether and an organic heterotricyclic compound.
The molecule <smiles>N[C@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is A 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has R configuration. It is a conjugate acid of (3R)-3-hydroxy-D-aspartate(1-). It is also related to or classified as 3-hydroxy-D-aspartic acid .
The molecule <smiles>CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is also related to or classified as N-glycosyl compound . It is also related to or classified as deoxy oligosaccharide derivative.
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)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion which is also a monocarboxylic acid anion obtained by deprotonation of the sulfo and carboxy groups of tartrazine acid. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(C)Cc1c(O)[n+]([O-])c(CC(C)C)c(O)[n+]1[O-]</smiles> is A pyrazine N-oxide that is pyrazine-1,4-dioxide substituted at positions 2 and 5 by hydroxy groups and at positions 3 and 6 by isobutyl groups. Formed by oxidative aromatisation of cyclo(L-leucyl-L-leucyl). It has the role of metabolite. It is a conjugate acid of pulcherriminate(2-). It is also related to or classified as pyrazine N-oxide, hydroxypyrazine.
The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[C@@H](O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 2, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 1. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity. It has the role of metabolite. It has the role of antitubercular agent.  It is also related to or classified as secondary alcohol .   It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, bridged compound, benzoate ester, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#1 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#1.
The molecule <smiles>CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)C[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 3-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is also related to or classified as N-glycosyl compound . It is also related to or classified as deoxy oligosaccharide derivative.
The molecule <smiles>[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)\C=C(/C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of valerenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
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)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Oc1ccc2C[C@@H]3NC(=O)[C@H](Cc4ccc(O)c(c4)-c1c2)NC3=O</smiles> is an organic heterotetracyclic compound obtained via intramolecular oxidative aromatic coupling of cyclo(L-tyrosyl-L-tyrosyl). It has the role of metabolite. Its functional parent is cyclo(L-tyrosyl-L-tyrosyl).   It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as polyphenol, organic heterotetracyclic compound.
The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 1, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 2. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity. It has the role of metabolite. It has the role of antitubercular agent.  It is also related to or classified as secondary alcohol .   It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, bridged compound, benzoate ester, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC=C</smiles> is an alkene that is docosane with an unsaturation at position 1. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->3)- and an alpha-(1->2)- linkage. It has the role of epitope. It is also related to or classified as trisaccharide.
The molecule <smiles>[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)C=C(C)C</smiles> is A bicyclic sesquiterpene that is 2,4,5,6,7,7a-hexahydro-1H-indene substituted at positions 3 and 7 by methyl groups and at position 4 by a 3,3-dimethylallyl group (the 4S,7R,7aR-stereoisomer). It has the role of metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as carbobicyclic 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)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.