mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC(=O)C(C)(C)C=C21)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-18-ene substituted by a carboxy group at position 28 and oxo groups at positions 3 and 21 respectively. Isolated from the leaves of Acacia aulacocarpa, it exhibits inhibitory activity against Tie2 kinase (EC 2.7.10.1) as well as modest activity against a variety of cultured mammalian cells. It has the role of metabolite. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as pentacyclic triterpenoid, dioxo monocarboxylic acid.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O</smiles> is a gluconate that is the conjugate base of lactobionic acid arising from the deprotonation of the carboxy group. It is a conjugate base of a lactobionic acid.
The molecule <smiles>[H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C</smiles> is (3R)-all-trans-3-hydroxyretinal. Its functional parent is all-trans-retinal. It is also related to or classified as retinoid .
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose consisting of D-galactose having a beta-D-galactosyl residue attached at the 6-position. It is also related to or classified as glycosylgalactose.
The molecule <smiles>CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-dec-2-enoyl-CoA; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is (2E)-decenoate. It is also related to or classified as 4,5-saturated-trans-2-enoyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>[H][C@]1(O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O</smiles> is A carotenoid that is 6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-beta,beta-carotene substituted by acetyloxy group at position 3' and hydroxy groups at positions 3 and 5' respectively. Isolated from the fresh water red tide Peridinium bipes, it has been found to inhibit proliferation of human malignant tumor cells, such as GOTO, OST and HeLa cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as carotenoid . 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 allenes . It is also related to or classified as acetate ester . It is also related to or classified as cyclic ether.
The molecule <smiles>C[C@H]1[C@H](C[C@@H]2C[C@@H](N=C3N2[C@@H]1CN3)[C@@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O</smiles> is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer in which the carbon bearing the hydroxy group has S configuration). It is a cyanotoxin produced by several species of freshwater cyanobacteria, such as Aphanizomenon ovalisporum. It has a role as a cyanotoxin, a protein synthesis inhibitor, a genotoxin and a hepatotoxic agent. It is an alkaloid, a member of cylindrospermopsins, an organic sulfate, a pyrimidone, a secondary alcohol and a triazaacenaphthylene. It is a tautomer of a 7-epi-cylindrospermopsin zwitterion.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H](C(O[C@@H]%11CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with an unspecified configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(C)CC(O)C(=O)NC\C=C\C=C/C=C/C(C)=C/C=C\C=C(\C)C(O)CC(=O)N\C(C)=C/C=C/C=C/C(C)C(O)=O</smiles> is A polyene antibiotic obtained from Bacillus subtilis 168 that is active against a broad spectrum of bacteria. It is notoriously unstable. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of bacterial metabolite.  It is also related to or classified as polyketide . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as secondary alcohol . It is also related to or classified as enamine . It is also related to or classified as polyene antibiotic.
The molecule <smiles>[H][C@]1(CC(=O)c2c(OC)cc(OC)c(C[C@H](O)C(C)=C)c2O1)c1ccc2OCOc2c1</smiles> is an extended flavonoid that is 3',4'-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 7 and a 2-hydroxy-3-methyl-3-butenyl moiety at position 8 (the 2S stereoisomer). Isolated from the stem barks of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as secondary alcohol . It is also related to or classified as benzodioxoles, dimethoxyflavanone, extended flavonoid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylserine 36:3 that is the conjugate base of 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a phosphatidylserine 36:3(1-) and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine.
The molecule <smiles>CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-hex-2-enoic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is coenzyme A. It is a conjugate acid of trans-hex-2-enoyl-CoA(4-).  It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>C1=CC2=C(C=C1)C(CC[NH+]3C=C(CCC3)CC)=C(N2)C(C(OC)=O)=C</smiles> is A tertiary ammonium ion that is the conjugate acid of secodine, obtained by protonation of the nitrogen atom of the tetrahydropyridine moiety. The major microspecies at pH 7.3. It is a conjugate acid of secodine. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>CC[C@H](C)C(=O)c1c(O)cc(O)cc1O</smiles> is A butanone that is the 2-methylbutanoyl derivative of phloroglucinol. It has the role of metabolite. Its functional parent is phloroglucinol. It is also related to or classified as benzenetriol, butanone.
The molecule <smiles>CCC(C)CCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO</smiles> is A carboxylic ester resulting from the formal condensation of the carboxylic acid group of 12-methyltetradecanoic acide with one of the primary alcoholic hydroxy groups of glycerophosphoglycerol. An antibiotic obtained from Bacillus subtilis 168, it has particular activity against certain fungi. The stereochemistries of the hydroxy groups at positions C-2 and C-2' and the methyl group at position C-12 have not been determined. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of antifungal agent. Its functional parent is 12-methyltetradecanoic acid.   It is also related to or classified as carboxylic ester . It is also related to or classified as monoacylglycerol phosphate, glycerophosphoglycerols.
The molecule <smiles>COc1cc(OC)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1</smiles> is A dimethoxyflavanone that is 5,7-dimethoxyflavanone substituted by a formyl group at position 8. Isolated from the stem bark of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as aldehyde . It is also related to or classified as dimethoxyflavanone.
The molecule <smiles>CCCCCOC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of pentanol. It has a role as a xenobiotic metabolite, an anti-estrogen and a rat metabolite. It derives from a pentan-1-ol.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-N-acetylglucosamine backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>COc1ccccc1OC[C@H](O)COC(N)=O</smiles> is A 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has S configuration.  Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has the role of muscle relaxant. It is also related to or classified as 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@]21[H])C1=CC(=O)OC1</smiles> is A steroid lactone that is a C23 steroid with methyl groups at C-10 and C-13 and a butenolide ring at C-17. It is also related to or classified as steroid fundamental parent, cardenolides.
The molecule <smiles>[H][C@@]12C\C(C)=C\CC\C(=C\OC(C)=O)[C@@]([H])(C(=O)O1)[C@@]2([H])[C@@H](C)CCC=C(C)C</smiles> is A diterpenoid isolated from the brown alga Dilophus ligulatus and has been shown to exhibit cytotoxic 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 gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as bridged compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine.
The molecule <smiles>C=1(SC(=NN1)SC=2SC(=CN2)[N+](=O)[O-])N</smiles> is A member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a (5-nitro-1,3-thiazol-2-yl)sulfanediyl group at position 5. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.7uM) and exhibits antibacterial properties. It has the role of antibacterial agent. It has the role of c-Jun N-terminal kinase inhibitor. It is also related to or classified as organic sulfide . It is also related to or classified as C-nitro compound, thiadiazoles, 1,3-thiazoles, primary amino compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> is A glucosaminoglycan consisting of L-asparagine having the pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position.   It is also related to or classified as glucosaminoglycan . It is also related to or classified as N(4)-glycosyl-L-asparagine, glucosamine oligosaccharide.
The molecule <smiles>COc1ccccc1OC[C@@H](O)COC(N)=O</smiles> is A 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has R configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has the role of muscle relaxant. It is also related to or classified as 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hexadec-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hexadec-2-enoic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is (E)-hexadec-2-enoic acid. It is a conjugate acid of (E)-hexadec-2-enoyl-CoA(4-). It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as hexadec-2-enoyl-CoA .
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)[C@H](O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(1-). It is also related to or classified as UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine .
The molecule <smiles>[H][C@@]1(CC(=O)c2c(O)cc3O[C@]4(C[C@]([H])(c5c(O)cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5O4)c3c2O1)c1ccc(O)c(O)c1)c1ccc(O)cc1</smiles> is A biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. It is also related to or classified as beta-D-glucoside . It is also related to or classified as biflavonoid, monosaccharide derivative, hydroxyflavonoid.
The molecule <smiles>CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N.Cl</smiles> is a hydrochloride obtained by combining the free base of neutral red with one equivalent of hydrochloric acid. Neutral red acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has a role as a dye, an acid-base indicator and a two-colour indicator. It contains a neutral red(1+).
The molecule <smiles>CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O</smiles> is A polyprenol diphosphate having geranylgeranyl as the polyprenyl component. It is a conjugate acid of geranylgeranyl diphosphate(3-). It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>[H][C@]1(O[C@](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 alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is alpha. It has the role of epitope. It is also related to or classified as alpha-Neu5Ac-(2->8)-Neu5Ac .
The molecule <smiles>CCC\C=C\c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a prenyl group at position 6 and a pent-1-en-1-yl group at position 2. Isolated from Chaetomium globosum, it exhibits radical scavenging activity. It has the role of radical scavenger. It has the role of Aspergillus metabolite. It has the role of Chaetomium metabolite. It is also related to or classified as aldehyde . It is also related to or classified as phenols . It is also related to or classified as 1-benzofurans.
The molecule <smiles>[H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2; it is a minor component of body fluids although abundant in sialuria. It is a conjugate acid of 2-deoxy-2,3-dehydro-N-acetylneuraminate. It is also related to or classified as N-acetylneuraminic acids.
The molecule <smiles>CC(C)C[C@@H]1NC(=O)\C(NC1=O)=C\c1ccccc1</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which two hydrogen at position 3 and one hydrogen at position 6 are replaced by benzylidene and isobutyl groups respectively. It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>[H][C@@]1(CC(=O)c2c(O)cc3O[C@]4(C[C@]([H])(c5c(O)cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5O4)c3c2O1)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. Its functional parent is eriodictyol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as biflavonoid, monosaccharide derivative, hydroxyflavonoid.
The molecule <smiles>CC(=O)N[C@@H](CCCCN)C(=O)OC</smiles> is an alpha-amino acid ester obtained by formal condensation of the carboxy group of N(alpha)-acetyl-L-lysine with the hydroxy group of methanol. It is a L-lysine derivative, an alpha-amino acid ester, a member of acetamides, a methyl ester and a primary amino compound. It is a conjugate base of a N(alpha)-acetyl-L-lysine methyl ester(1+).
The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an ergostanoid that is (22E)-ergosta-4,6,8(14),22-tetraene substituted by an oxo group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite. It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as ergostanoid.
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](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and 6-sulfated N-acetyl-beta-D-gluosamine residues linked sequentially (2->3) and (1->4). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside having hydroxytyrosol as the anomeric substituent. Isolated from Zantedeschia aethiopica and Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is hydroxytyrosol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as catechols .
The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O</smiles> is a bis(azo) compound that is naphthalene-2,7-disulfonic acid in which the hydrogens at positions 3, 4, 5, and 6 are replaced by (p-nitrophenyl)azo, amino, hydroxy, and phenylazo groups, respectively. A biological stain, it can be used interchangeably with its disodium salt, Amido Black 10B. It has a role as a histological dye. It is a bis(azo) compound, a C-nitro compound, a member of naphthols and an aminonaphthalenesulfonic acid. It is a conjugate acid of a 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide comprising two alpha-N-acetylneuraminyl residues joined by a (2->8)-linkage and attached in turn by a (2->3)-linkage to beta-D-galactose. It is also related to or classified as amino trisaccharide.
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 alpha-D-glucopyranose, alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->6) glycosidic bonds. Its functional parent is alpha-D-Glcp-(1->6)-alpha-D-Galp. It is also related to or classified as trisaccharide.
The molecule <smiles>NC(=N)NC(=N)N(C)C.[H+]</smiles> is A guanidinium ion obtained by monoprotonation of metformin. It is a conjugate acid of metformin. It is also related to or classified as guanidinium ion .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C(O)=O</smiles> is A cholestanoid that is (25S)-cholest-5-en-26-oic acid bearing a 3beta-hydroxy substituent. It is a conjugate acid of (25S)-cholestenoate. It is also related to or classified as 3beta-hydroxycholest-5-en-26-oic acid .
The molecule <smiles>Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(Oc5c(O)cc(O)cc5O)cc(O)c4Oc23)c1</smiles> is A phlorotannin that is eckol in which the hydroxy group at position 7 is replaced by a 2,4,6-trihydroxyphenoxy group. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor. Its functional parent is phloroglucinol. Its functional parent is eckol. It is also related to or classified as aromatic ether, phlorotannin.
The molecule <smiles>O=S(Cl)Cl</smiles> is a sulfinyl halide in which both of the halide atoms are chorines. It is a sulfinyl halide and a chlorine molecular entity.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is the trans,trans-stereoisomer of farnesyl diphosphate. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 2-trans,6-trans-farnesyl diphosphate(3-). It is also related to or classified as farnesyl diphosphate .
The molecule <smiles>CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A diastereomer of protopanaxadiol in which the 20-hydroxy substituent has been introduced at the pro-S position. It is also related to or classified as protopanaxadiol .
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most commonly occurring triterpenoids in higher plants. It has the role of plant metabolite. 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 pentacyclic triterpenoid.