mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is the alpha-stereoisomer of isoorientin 2''-O-rhamnoside. It has been isolated from Petrorhagia velutina. It is also related to or classified as isoorientin 2''-O-rhamnoside .
The molecule <smiles>C(CCCCCCCO)CCCCCCC(=O)[O-]</smiles> is an omega-hydroxy-lon-chain fatty acid anion that is the conjugate base of 15-hydroxypentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-hydroxypentadecanoic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CCCCCCCCCCCCCCCCCCCCCCC(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](CCCCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphoceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid.
The molecule <smiles>OC1=C(C(O)=CC(O)=C1)C=O</smiles> is 2,4,6-trihydroxybenzaldehyde. Its functional parent is phloroglucinol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@H](CO2)C)C)OC)C</smiles> is 1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A  flavone C-glycoside that is luteolin substituted by a 2-O-alpha-L-rhamnopyranosyl-(1''->2')]-beta-D-xylopyranosyl residue at positon 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has the role of plant metabolite. Its functional parent is luteolin. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as disaccharide derivative, flavone C-glycoside.
The molecule <smiles>CCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O</smiles> is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 3 of the phenyl ring is substituted by a dodecyl group.
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)CCC[N+](C)(C)C)O</smiles> is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA. It is a conjugate base of a gamma-butyrobetainyl-CoA.
The molecule <smiles>OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O</smiles> is an N-acylamino acid consisting of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent. Its functional parent is 6-aminohexanoic acid. It is a conjugate acid of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate. It is also related to or classified as N-acyl-amino acid, 2-nitrophenols.
The molecule <smiles>O1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A trisaccharide consisting of alpha-L-arabinopyranose, beta-D-glucopyranose, and alpha-L-arabinopyranose residues joined in sequence by (1->2) glycosidic bonds. Its functional parent is beta-D-Glcp-(1->2)-alpha-L-Arap. It is also related to or classified as trisaccharide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A  flavone C-glycoside that is luteolin substituted by a 2'-O-alpha-L-rhamnopyranosyl-(1''->2')-alpha-L-arabinopyranosyl residue at position 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has the role of plant metabolite. Its functional parent is luteolin. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as disaccharide derivative, flavone C-glycoside.
The molecule <smiles>CC1(COC1)CN(C)CC2=CC=C(C=C2)OC</smiles> is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by methyl and 3-methyloxetan-3-yl groups. It is a member of oxetanes, a tertiary amino compound and an aromatic ether. It is a conjugate base of a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine(1+).
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CN</smiles> is a dipeptide formed from glycine and L-phenylalanine residues. It has a role as a metabolite. It is an enantiomer of a Gly-Phe zwitterion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(5S,6S,9S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S=C=NCCOP(O)(=O)O</smiles> is A monoalkyl phosphate that is ethyl phosphate in which one of the methyl hydrogens has been replaced by an isothiocyanato group. Its functional parent is ethyl dihydrogen phosphate.  It is also related to or classified as isothiocyanate . It is also related to or classified as monoalkyl phosphate.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A  glycosyloxyflavone and a  flavone C-glycoside that is  (S)-naringenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage and a alpha-L-arabinopyranosyl residue at position 8. It has been isolated from the roots and leaves of Petrorhagia velutina. It has the role of plant metabolite. Its functional parent is (S)-naringenin. It is also related to or classified as (2S)-flavan-4-one .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone, flavone C-glycoside.
The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)OP(=O)([O-])[O-]</smiles> is the dianion obtained by removal of two protons from the phosphate group of D-glycero-alpha-D-manno-heptose 7-phosphate. It is a conjugate base of a D-glycero-alpha-D-manno-heptose 7-phosphate.
The molecule <smiles>C[NH2+]CC1=CNC2=CC=CC=C21</smiles> is an organic cation obtained by protonation of the secondary amino function of 3-(methylaminomethyl)indole; major species at pH 7.3. It is an ammonium ion derivative and an organic cation.
The molecule <smiles>C[C@@H](C[C@H](N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(=O)N[C@@H](C)C1=NC=CS1)C(Cl)(Cl)Cl</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of (4S)-5,5,5-trichloro-N-methyl-N-[(3S)-4,4,4-trichloro-3-methylbutanoyl]-L-leucine with the amino group of (1S)-1-(1,3-thiazol-2-yl)ethanamine. It is a marine metabolite initially isolated from the sponge dysidea herbacea. It has the role of toxin. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as organochlorine compound . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-pyranosyl derivatives, respectively. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C(=C/C(=O)[O-])\\C=C\\C(=O)[O-]</smiles> is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of trans,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a (2E,4E)-5-carboxypenta-2,4-dienoate.
The molecule <smiles>[H][C@]12COC(=O)[C@]1([H])Cc1cc(OC)c(O)cc1[C@@H]2c1ccc(O)c(OC)c1</smiles> is alpha-Conidendrin. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>C1CN[C@H]([C@H]1O)C(=O)O</smiles> is a D-proline derivative that is D-proline monohydroxylated at position 3 (the cis-3-hydroxy-diastereomer). It has a role as a bacterial metabolite and a human metabolite. It is a 3-hydroxyproline and a D-proline derivative. It is a tautomer of a cis-3-hydroxy-D-proline zwitterion.
The molecule <smiles>CC(=O)N[C@H](CCC(=O)N)C(=O)O</smiles> is an N(2)-acetylglutamine that has D-configuration. It is a N-acetyl-D-amino acid and a N(2)-acetylglutamine. It is a conjugate acid of a N-acetyl-D-glutaminate. It is an enantiomer of a N-acetyl-L-glutamine.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O</smiles> is an angiotensin II that acts on the central nervous system (PDB entry: 1N9V). It has the role of human metabolite. It is also related to or classified as angiotensin II.
The molecule <smiles>COc1cc(ccc1O)[C@@H]1Oc2cc(CCCO)ccc2O[C@H]1CO</smiles> is A  neolignan that consists of a 2,3-dihydro-1,4-benzodioxine ring substituted by a hydroxymethyl group at position 3, a 3-hydroxypropyl group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has been isolated from Taxus yunnanensis. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as neolignan, triol, oxacycle.
The molecule <smiles>CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid with the amino group of 1-[4-(4-methylphenoxy)phenyl]methylamine. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor, an agrochemical, an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agent. It is a pyrazole insecticide, an aromatic amide, an aromatic ether and an organochlorine compound.
The molecule <smiles>C[NH+]1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4</smiles> is the ammonium ion resulting from the protonation of the amino group of scopolamine. It is a conjugate acid of a scopolamine.
The molecule <smiles>CN[C@@H](C(C)C)C(O)=O</smiles> is an optically active form of N-methylvaline having L-configuration.  It is also related to or classified as N-methylvaline . It is also related to or classified as N-methyl-L-alpha-amino acid.
The molecule <smiles>CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)C4=CC=CC=C4F)O</smiles> is 2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2ccc(O)c(O)c2)ccc1O</smiles> is A lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a 4-hydroxy-3-methoxybenzyl group at position 4. It has been isolated from Taxus yunnanensis. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as lignan . It is also related to or classified as polyphenol, oxolanes, tetrol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 36:3 in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It derives from a hexadecanoic acid and a (5Z,8Z,11Z)-icosatrienoic acid.
The molecule <smiles>[79BrH]</smiles> is the stable isotope of bromine with relative atomic mass 78.918338, 50.69 atom percent natural abundance and nuclear spin 3/2.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO[C@H]2O[C@@H]([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 that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding alpha-D-galactopyranosyl derivative. Its functional parent is melibiose. It is also related to or classified as trisaccharide.
The molecule <smiles>COc1cc(ccc1O)[C@@H](O)[C@@H]1CO[C@@H]([C@H]1CO)c1ccc(O)c(OC)c1</smiles> is A lignan that consists of tetrahydrofuran ring substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxyphenyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as lignan .  It is also related to or classified as oxolane . It is also related to or classified as polyphenol, tetrol.
The molecule <smiles>CC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F</smiles> is a phenylurea that is urea substituted by 1-acetylpiperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor.
The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/CC(C)(C)O)/C)/C)/C)C</smiles> is a carotenol having the structure of rhodopin with two hydrogen atoms abstracted from the C(3)-C(4) bond to form an extra trans double bond. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a rhodopin.
The molecule <smiles>O=C1N[C@@](OC)(C(=O)N[C@]1(OC)CO)CC=2C3=C(C=CC=C3)NC2</smiles> is Chetocochliodin F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)C(OC2)O</smiles> is A disaccharide consisting of beta-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is D-xylopyranose. It is also related to or classified as glycosylxylose.
The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H]1CO[C@@H]([C@H]1CO)c1ccc(O)c(OC)c1</smiles> is A  lignan that consists of a tetrahudrofuran substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxymethyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as lignan . It is also related to or classified as polyphenol, oxolanes, tetrol.
The molecule <smiles>CCCCCCCCCCCC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine. It is a conjugate base of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 2-methoxy-N-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-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>C[C@@H]([C@H](C1=CC=CC=C1)O)[NH2+]C</smiles> is an organic cation obtained by protonation of the secondary amino function of pseudoephedrine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pseudoephedrine. It is an enantiomer of a (1R,2R)-pseudoephedrine(1+).
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CSCC=C)C(O)=O</smiles> is A penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite. It is also related to or classified as penicillin .
The molecule <smiles>O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is A uronic acid that is beta-D-glucuronic acid in which the hydroxy group at position 4 and the hydrogen at position 5 have been eliminated with the introduction of a double bond between positions 4 and 5. It is also related to or classified as uronic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. Its functional parent is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CCOP(O)(O)=O</smiles> is A monoalkyl phosphate epitope having ethyl as the alkyl group. It has the role of epitope. It has the role of phosphoantigen. It is a conjugate acid of ethyl hydrogen phosphate(1-). It is also related to or classified as monoalkyl phosphate.
The molecule <smiles>[H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5-formyltetrahydrofolic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>COc1cc2C[C@@H](CO)[C@H](CO)[C@@H](c3ccc(O)c(O)c3)c2cc1O</smiles> is A lignan that consists of 1,2,3,4-tetrahydronaphthalene substituted by a hydroxy group at position 7, hydroxymethyl groups at positions 2 and 3, a methoxy group at position 6 and a  3,4-dihydroxyphenyl group at position 1. It has been isolated from Taxus yunnanensis. 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 lignan .  It is also related to or classified as pentol . It is also related to or classified as polyphenol.
The molecule <smiles>C1C2CNCC1C3=CC4=NC=CN=C4C=C23.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O</smiles> is a tartrate salt obtained by reaction of varenicline with one equivalent of (R,R)-tartaric acid. A partial agonist for nicotinic cholinergic receptors, it is used as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist and a serotonergic agonist. It contains a varenicline(1+).
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a cholestanoid that is 5alpha-cholest-8-ene substituted at position 3 by an oxo group. It is a 3-oxo steroid and a cholestanoid.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C)C)OC)C</smiles> is 1-[(5S,6S,9S)-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]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy group at position 3 of the mannosyl group has been glycosylated by an alpha-D-mannopyranosyl residue and the N-acetyl-beta-D-glucosaminyl residue carries an alpha-L-fucosyl residue via a (1->3) linkage. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H]1CO[C@@H]([C@H]1CO)c1ccc(O)c(O)c1</smiles> is A lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 4. It has been isolated from Taxus yunnanensis. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as lignan . It is also related to or classified as polyphenol, oxolanes.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](C/C=C\\CCC(=O)O)O)O)O</smiles> is a member of the class of resolvins that consists of docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid carrying three hydroxy substituents at positions 7, 8, and 17 (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent, an antiviral agent, an analgesic, a TGFbeta receptor antagonist, a nephroprotective agent, an anti-allergic agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9S)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O</smiles> is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene substituted by hydroxy groups at positions 2, 16, 20 and 25 and oxo groups at positions 1, 11 and 22. It has a role as a plant metabolite and an antineoplastic agent. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is A gulonic acid formed by oxidising the aldehyde group of L-gulose to a carboxylic acid group. It is a conjugate acid of L-gulonate. It is also related to or classified as gulonic acid.
The molecule <smiles>COc1cc2C[C@@H](CO)[C@H](CO)C(=O)c2cc1O</smiles> is A member of the class of  tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, two hydroxymethyl groups at positions 2 and 4 and a methoxy group at position 6. It has been isolated from Taxus yunnanensis. 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 phenols . It is also related to or classified as triol, aromatic ether, tetralins, cyclic ketone.
The molecule <smiles>C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC2(C)C</smiles> is a diterpenyl phosphate that is the O-diphospho derivative of tuberculosinol. It derives from a tuberculosinol. It is a conjugate acid of a tuberculosinyl diphosphate(3-).