mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC[C@H](CC1)C2=CCCC(C2)(C)C</smiles> is a sesquiterpene that is 1,1'-bi(cyclohexane)-1,3'-diene substituted at positions 4', 5, and 5 by methyl groups (the S- enantiomer). It is a cyclic hydrocarbon and a sesquiterpene.
The molecule <smiles>CCCCCCCCC=O</smiles> is A saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is nonanoic acid. It is also related to or classified as n-alkanal . It is also related to or classified as saturated fatty aldehyde . It is also related to or classified as medium-chain fatty aldehyde .
The molecule <smiles>CC1=NC2=CC=CC=C2C2=C1NC=C2</smiles> is A pyrroloquinoline that is 3H-pyrrolo[2,3-c]quinoline substituted by a methyl group at position 4. It is a natural product found in Ohtaekwangia kribbensis and Rapidithrix thailandica. It has the role of bacterial metabolite. It is also related to or classified as pyrroloquinoline .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO</smiles> is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by an oleoyl group. It has a role as a nonionic surfactant.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@@H](O)C2(C)C</smiles> is Euscaphic acid C. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O</smiles> is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-acetamido-alpha-D-glucoside derivative. Its functional parent is alpha-D-glucose. Its functional parent is 2-deoxystreptamine. It is also related to or classified as aminoglycoside.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is an N(2)-acyl-L-glutamine that has 4-(1H-indol-3-yl)butanoyl as the acyl group. It is a member of indoles, a N(2)-acyl-L-glutamine, a primary carboxamide and a secondary carboxamide. It derives from an indole-3-butyric acid. It is a conjugate acid of a N(2)-[4-(indol-3-yl)butanoyl]-L-glutaminate.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (9R)-9-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (9R)-9-hydroxydecanoic acid. It is a conjugate acid of an ascr#16(1-).
The molecule <smiles>C[C@H](OP(O)([O-])=O)C([O-])=O</smiles> is the dianion obtained by removal of two acidic protons from 2-phospho-L-lactic acid. It is also related to or classified as carboxylic acid dianion, organophosphate oxoanion.
The molecule <smiles>OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O</smiles> is conjugate base of D-tagaturonic acid. It has the role of Escherichia coli metabolite. It is also related to or classified as tagaturonate.
The molecule <smiles>C1CCC(CC1)N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F</smiles> is a member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, an aminopyrimidine and a member of monofluorobenzenes. It is a conjugate base of a PF-670462 free base(2+).
The molecule <smiles>[H][C@]12CC[C@@](C)(O)[C@]1([H])[C@]1([H])[C@]([H])(CC[C@]2(C)O)C1(C)C</smiles> is ent-4beta,10alpha-dihydroxyaromadendrane. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C[C@H](O)[C@@H](N)C(O)=O</smiles> is an optically active form of threonine having D-configuration. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of D-threoninate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as threonine .
The molecule <smiles>C[C@H](C(=O)[O-])[C@@](CC(=O)[O-])(C(=O)[O-])O</smiles> is trianion arising from deprotonation of all three carboxylic acid groups of (2S,3S)-2-methylcitric acid. It is a conjugate base of a (2S,3S)-2-methylcitric acid.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO</smiles> is Euscaphic acid B. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O</smiles> is an ammonium ion resulting from the protonation of all three amino groups of 6'-oxoparomamine. The major species at pH 7.3. It is a conjugate acid of 6'-oxoparomamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3</smiles> is a tetrapeptide composed of L-proline, L-tryptophan, L-valine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-tryptophan, a L-valine and a glycine.
The molecule <smiles>CCCCCCCCCCCCCCCCCC/C=C\\CCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCC)C(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O</smiles> is a monosaccharide derivative that is the 6-O-(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl derivative of alpha-L-idopyranose It has a role as an epitope. It derives from an alpha-L-idopyranose and a (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid.
The molecule <smiles>OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is the D-enantiomer of ribulose 5-phosphate that is one of the end-products of the pentose phosphate pathway. It has the role of mouse metabolite. Its functional parent is D-ribulose. It is a conjugate acid of D-ribulose 5-phosphate(2-). It is also related to or classified as ribulose 5-phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>[H][C@]12CC[C@@](C)(O)[C@]1([H])[C@]1([H])[C@]([H])(CCC2=C)C1(C)C</smiles> is ent-spathulenol. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)C)=O)/CCC=C(C)C</smiles> is A class I yanuthone that is 5,6-epoxy-4-hydroxy-3-methylcyclohex-2-en-1-one which is substituted at position 6 by an (E,E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group (the R,R,R stereoisomer). It has the role of Aspergillus metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as class I yanuthone.
The molecule <smiles>N[C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is the D-enantiomer of tryptophan. It has the role of bacterial metabolite. It is a conjugate acid of D-tryptophanate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as tryptophan .
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is Euscaphic acid A, (rel)-. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O</smiles> is an ammonium ion resulting from the protonation of all three amino groups of paromamine. The major species at pH 7.3. It is a conjugate acid of paromamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)OC(=O)C2=CC=C(C=C2)O</smiles> is a 4-O-(p-hydroxybenzoyl)ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(p-hydroxybenzoyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid.
The molecule <smiles>C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])C3=C(NC4=CC=CC(=C43)C2(C)C)C(C)(C)C=C)C=C</smiles> is an ambiguine which is a (6aS,9R,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl) substituted derivative of 2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole. An antimicrobial agent isolated from the cyanobacterium strain, Fischerella. It has a role as an antibacterial agent, an antifungal agent and a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and an ambiguine.
The molecule <smiles>C/C/1=C\\CC/C(=C\\CC/C(=C/[C@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)/C(=O)O</smiles> is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a gamma-lactone, a monocarboxylic acid and a cembrane diterpenoid.
The molecule <smiles>COC(=O)[C@@]12Cc3occc3C(=O)[C@]1(C)CC[C@H]2C</smiles> is norpinguisone methyl ester. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>O([C@H]1[C@@]2(C([C@@]3(C(C1)C([C@H](O)C=C3)(C)C)C)CC[C@@]4(C2=CC(O[C@H]4C=5C=COC5)=O)C)C)C(=O)C</smiles> is 3-alpha-Hydroxydeoxygedinin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)c(OC)c3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> is erythro-carolignan E. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>OC[C@@H]1C[C@H](O)[C@H](O)[C@@H](O1)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the non-reducing end is dehydroxylated at C-4. It is also related to or classified as trisaccharide.
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)CCCCCC(=O)O)O</smiles> is an omega carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A. It has a role as a metabolite. It derives from a coenzyme A and a pimelic acid. It is a conjugate acid of a pimeloyl-CoA(5-).
The molecule <smiles>[Pd]</smiles> is chemical element (nickel group element atom) with atomic number 46. It is a nickel group element atom, a platinum group metal atom and a metal allergen.
The molecule <smiles>O([C@H]1[C@H](O)C(O[C@@H](OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)C1O)CO)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Pseudobaptigenin 7-O-laminaribioside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[C@@H]1CC[C@@]2(C)C(=O)c3ccoc3C[C@@]12COC(C)=O</smiles> is norpinguisone acetate. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>Oc1cc2C(=O)OC(=O)c2c([O-])cc1=O</smiles> is conjugate base of stipitatonic acid arising from selective deprotonation of the 4-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)c(OC)c3)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> is threo-carolignan E. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>[H]C(=O)Nc1ccccc1C(=O)c1nccs1</smiles> is an aromatic ketone in which the two substituents attached to the carbonyl group are 2-formamidophenyl and thiazol-2-yl. It has the role of metabolite. Its functional parent is 2-formylphenylformamide. It is also related to or classified as 1,3-thiazoles, aromatic ketone.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a luteolin. It is a conjugate acid of a luteolin 7-O-beta-D-glucoside(1-).
The molecule <smiles>C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is the S-[(R)-lactoyl] derivative of glutathione. It is an intermediate in the pyruvate metabolism. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (R)-lactic acid. It is a conjugate acid of a (R)-S-lactoylglutathionate(1-).
The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@]1(C)Cc1occc1C2=O</smiles> is norpinguisone. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>CC1=C(OC(=O)C(=C1O)OC)C/C=C(\\C)/CCCCCCC2=CC=CC=C2</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of 2-pyranones, an ether and a polyketide.
The molecule <smiles>CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O</smiles> is the maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as an anti-allergic agent. It contains a brompheniramine.
The molecule <smiles>COc1cc(\C=C\C(=O)OCCCc2cc(OC)c3OC(C(COC(=O)\C=C\c4ccc(O)c(OC)c4)c3c2)c2ccc(O)c(OC)c2)ccc1O</smiles> is Boehmenan. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>OC1=C\C(\C(O)=NC1=O)=C1\C=C(O)C(=O)N=C\1O</smiles> is an extended quinone obtained by formal autoxidation of 2,3,6-trihydroxypyridine. It has the role of biological pigment. Its functional parent is 2,3,6-trihydroxypyridine. It is a conjugate acid of nicotine blue(2-). It is also related to or classified as extended quinone.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3O)O)O)C)CO)O)O)O)O)O</smiles> is a trisaccharide composed of an alpha-L-rhamnosyl residue linked (1->2) to a beta-D-galactosyl residue which is in turn linked (1->4) to beta-L-rhamnose.
The molecule <smiles>CC(C)C1=CC=C(C=C1)NC(=O)NC</smiles> is a member of the class of phenylureas that is 1-methylurea substituted by a p-cumenyl group at position 3. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite.
The molecule <smiles>CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=CC=C4)O)O</smiles> is a chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. It has a role as an antineoplastic agent, an apoptosis inducer, a metabolite, a K-ATP channel agonist, an antihypertensive agent and an anti-allergic agent. It is an enone, a chromenol, a benzenetriol, a methyl ketone and an aromatic ketone.
The molecule <smiles>C[C@@H]1CC[C@@]2(C)[C@H](C)[C@](O)(CC[C@@]12C)C=C</smiles> is pinguisenol. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CCC(C)CCCC(C)CCCC(C)C</smiles> is a sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10. It has a role as a plant metabolite. It is a sesquiterpene and an alkane.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C\c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> is 3beta-O-trans-caffeoylbetulinic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O</smiles> is an organic cation obtained by protonation of the two free amino groups of 2'-N-acetylparomamine; major species at pH 7.3. It is a conjugate acid of 2'-N-acetylparomamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC</smiles> is a flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 5 respectively. It has a role as a plant metabolite. It is a flavan glycoside, a methoxyflavan, a hydroxyflavan, a monosaccharide derivative and a beta-D-glucoside. It derives from a (2S)-flavan.
The molecule <smiles>CC(C)(CC1=CC=C(C=C1)OC)[NH2+]C[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O</smiles> is an organic cation obtained by protonation of the secondary hydroxy group of olodaterol It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an olodaterol.
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@]3(O)CC(=O)C(C)=C3C[C@@]1(C)CC[C@@H]2C(C)C</smiles> is fusicoauritone. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> is 3beta-O-cis-caffeoylbetulinic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O</smiles> is an aldehyde resulting from the oxidation of the primary hydroxy group of paromamine to the corresponding aldehyde. Its functional parent is paromamine. It is also related to or classified as aldehyde . It is also related to or classified as triamine . It is also related to or classified as aminoglycoside, primary amino compound.
The molecule <smiles>C1CS(=O)(=O)C2=C(N1)C(=O)C3=C(C2=O)C=CC(=N3)C(=O)O</smiles> is an organic heterotricyclic compound, that is 3,4-dihydro-2H-[1,4]thiazino[2,3-g]quinoline-5,10 dione S,S-dioxide substituted at position 7 by a carboxyl group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a monocarboxylic acid, an alkaloid, an organic heterotricyclic compound, a sulfone and a member of p-quinones.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is A ribulose phosphate that is D-ribulose attached to phosphate groups at positions 1 and 5. It is an intermediate in photosynthesis. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. Its functional parent is D-ribulose. It is a conjugate acid of D-ribulose 1,5-bisphosphate(4-). It is also related to or classified as ribulose phosphate.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an NDP-alpha-D-glucose(2-) arising from deprotonation of the diphosphate OH groups of UDP-D-glucose; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP-D-glucose.
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)CO</smiles> is A hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21. It has the role of mouse metabolite. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as 21-hydroxy steroid, hydroxypregnenolone.
The molecule <smiles>[H][C@@]12CC[C@H](C)C3=CC(=O)[C@@H](C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C</smiles> is anadensin. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CO[C@@H]1CC(=O)C=CC[C@]1(/C=C\\C2=CC=CC=C2)O</smiles> is a cyclic ketone that is cyclohept-2-en-1-one substituted by a hydroxy group at position 5, a methoxy group at position 6 and a 2-phenylethenyl group at position 5 (the 5R,6R stereoisomers). Isolated from the rootwood of Aeschynomene mimosifolia, it exhibits cytotoxic towards human cancer cell lines. It has a role as a metabolite. It is an enone, an ether, a tertiary alcohol, a member of styrenes and a cyclic ketone.
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O</smiles> is a derivative of tetracycline in which the amide function is substituted with a pyrrolidinomethyl group. It has a role as an antibacterial drug, a protein synthesis inhibitor, an antiprotozoal drug and a prodrug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CO[C@@H]([C@H](COC(=O)\C=C\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\C=C\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1</smiles> is (-)-(7'R,8'S)-erythro-carolignan Y. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>COc1cccc2[nH]cc(CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c12</smiles> is A tripeptide that is glutathione in which the side-chain thiol group of the cysteine residue is substituted by a 4-methoxyindol-3-ylmethyl group. It has the role of metabolite. Its functional parent is indole-3-methanol.   It is also related to or classified as tripeptide . It is also related to or classified as glutathione derivative, indoles, S-conjugate.
The molecule <smiles>CC(=CCC1=C2C(=C3C(=C1O)CCC(O3)(C)C)C(=O)C(=C(O2)C4=CC(=C(C=C4)C[C@@H](C(=C)C)O)O)O)C</smiles> is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, a prenyl group at position 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an extended flavonoid, a trihydroxyflavone and a pyranochromane.
The molecule <smiles>C[NH+](C)[C@@H](CC1=CN=CN1)C(=O)[O-]</smiles> is an amino acid zwitterion of N(alpha),N(alpha)-dimethyl-L-histidine having an anionic carboxy group and a protonated amino group. It is a tautomer of a N(alpha),N(alpha)-dimethyl-L-histidine.