mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)(C)[Si](C)(C)Cl</smiles> is A silyl chloride consisting of a central silicon atom covalently bound to one chloro, one tert-butyl and two methyl groups. tert-Butyldimethylsilyl chloride is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent. It is also related to or classified as silyl chloride.
The molecule <smiles>C[Si](C)(C)N[Si](C)(C)C</smiles> is an N-silyl compound obtained from ammonia by replacement of two of the hydrogens with trimethylsilyl groups.  Hexamethyldisilazane is a derivatisation agent used in gas chromatography mass spectrometry applications. It has the role of chromatographic reagent. It is also related to or classified as N-silyl compound.
The molecule <smiles>O.C[C@H](O)CO.CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> is A hydrate that consists of dapagliflozin compounded with (S)-propylene glycol and hydrate in a (1:1:1) ratio. Used to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has the role of hypoglycemic agent. It has the role of sodium-glucose transport protein subtype 2 inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>CCN(CC)[Si](C)(C)C</smiles> is an N-silyl compound that is diethylamine in which the amino hydrogen is replaced by a trimethylsilyl group. N-(trimethylsilyl)diethylamine is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent. Its functional parent is diethylamine. It is also related to or classified as N-silyl compound.
The molecule <smiles>C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC(O)C3=C</smiles> is A sesquiterpenoid that is cedr-8(15)-ene substituted by a hydroxy group at position 9. It has the role of plant metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cedrane sesquiterpenoid.
The molecule <smiles>COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c1nc(c[nH]1)-c1ccc2-c3ccc(cc3C(F)(F)c2c1)-c1ccc2[nH]c(nc2c1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C</smiles> is A benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has the role of antiviral drug. It has the role of hepatitis C protease inhibitor.      It is also related to or classified as benzimidazole . It is also related to or classified as organofluorine compound . It is also related to or classified as carboxamide . It is also related to or classified as carbamate ester, fluorenes, imidazoles, azaspiro compound, bridged compound, N-acylpyrrolidine, L-valine derivative.
The molecule <smiles>CN(C(=O)C(F)(F)F)[Si](C)(C)C</smiles> is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a trimethylsilyl group. N-methyl-N-(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as trifluoroacetamide, N-silyl compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)C(O)=C1O</smiles> is A fatty acid ester obtained by the formal condensation of the hydroxy groups at positions 5 and 6 of L-ascorbic acid with two molecules of  palmitic acid. It has the role of plant metabolite. Its functional parent is hexadecanoic acid. Its functional parent is L-ascorbic acid. It is also related to or classified as fatty acid ester . It is also related to or classified as ascorbic acid derivative.
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]2O[C@H]2[C@H](O)[C@@H](NC(C)=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](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of two repeating units of beta-D-Gal-(1->4)-beta-D-GlcNAc joined by a (1->3)-linkage with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C[Si](C)(C)Cl</smiles> is A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent. It is also related to or classified as silyl chloride.
The molecule <smiles>CC(CCC=C(C)C)[C@@]12CC1[C@](C)(O)CC2</smiles> is A sesquiterpenoid that is bicyclo[3.1.0]hexane substituted by a methyl and hydroxy group at position 3 and a 2-methylhept-2-en-6-yl group at position 4. 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 sesquiterpenoid.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/CC(=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 A polyunsaturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as (3E,5Z)-dienoyl-CoA(4-) .
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-phenylalanine joined in sequence by peptide linkages; corresponds to the sequence in the yellow feverspecific peptide epitope K9F. It has the role of epitope. It is also related to or classified as oligopeptide .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/CC(=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 (3E,5Z,8Z,11Z,14Z)-icosapentaenoic acid. It is a conjugate acid of (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(O)=O</smiles> is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-alanine joined in sequence by peptide linkages; synthetic variant K9A of the yellow fever specific peptide epitope K9F. It is also related to or classified as oligopeptide .
The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)\C=C\C(O)=O</smiles> is an O-acylcarnitine in which the acyl group specified is fumaryl. Its functional parent is fumaric acid. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CC\C=C\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 (2E,4E,8Z,11Z,14Z)-icosapentaenoic acid. It is a conjugate acid of (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)\C=C\C(O)=O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as fumaryl. It has the role of metabolite. Its functional parent is fumaric acid. It is also related to or classified as O-acyl-L-carnitine . It is also related to or classified as O-fumarylcarnitine .
The molecule <smiles>CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> is A C-glycosyl comprising beta-D-glucose in which the anomeric hydroxy group is replaced by a 4-chloro-3-(4-ethoxybenzyl)phenyl group. Used (in the form of its propanediol monohydrate) to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has the role of hypoglycemic agent. It has the role of sodium-glucose transport protein subtype 2 inhibitor. It is also related to or classified as C-glycosyl compound, aromatic ether, monochlorobenzenes.
The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O</smiles> is A member of the class of prostaglandins A obtained by oxidation of the 15-hydroxy group of prostaglandin A1 to the corresponding ketone. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is prostaglandin A1. It is a conjugate acid of 15-dehydroprostaglandin A1(1-). It is also related to or classified as prostaglandins A .
The molecule <smiles>CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is A C5-acylcarnitine in which the acyl group specified is valeroyl. It has the role of metabolite. Its functional parent is valeric acid. It is also related to or classified as C5-acylcarnitine .
The molecule <smiles>CCN=C=S</smiles> is an isothiocyanate having an ethyl group attached to the nitrogen. It has the role of allergen. It is also related to or classified as isothiocyanate .
The molecule <smiles>CCCCCCOC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of hexyl (3S)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2R,3S,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has the role of EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. Its functional parent is K-252a. It is also related to or classified as tertiary alcohol . It is also related to or classified as carboxylic ester .    It is also related to or classified as hemiaminal . It is also related to or classified as organic heterooctacyclic compound, indolocarbazole, semisynthetic derivative, gamma-lactam.
The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 15-dehydro-prostaglandin A1, obtained by deprotonation of the carboxy group.; major species at pH 7.3. Its functional parent is prostaglandin A1(1-). It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>S=C=Nc1ccccc1</smiles> is an isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation. It has the role of reagent. It has the role of allergen. It is also related to or classified as isothiocyanate .
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-valine joined in sequence by peptide linkages; synthetic variant K9V of the yellow fever specific peptide epitope K9F. It is also related to or classified as oligopeptide .
The molecule <smiles>CC\C=C/C=C/CC(=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 A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-3-cis-5-octadienoic acid. It is a conjugate acid of trans-3-cis-5-octadienoyl-CoA(4-).  It is also related to or classified as (3E,5Z)-dienoyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CC\C=C\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 A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H]([C@@H](O)[C@H]1O)C(O)=O</smiles> is A carbohydrate acid derivative that is alpha-L-talosaminuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It is also related to or classified as amino monosaccharide, carbohydrate acid derivative, hexuronic acid derivative.
The molecule <smiles>CC\C=C/C=C/CC(=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 A trans-3,cis-5-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of trans-3-cis-5-octadienoyl-CoA; major species at pH 7.3. It is also related to or classified as (3E,5Z)-dienoyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCC\C=C/CCCCCC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is A O-hydroxyhexadecenoyl-L-carnitine in which the acyl group specified is 3-hydroxy-(9Z)-hexadecenoyl. It is also related to or classified as O-hydroxyhexadecenoyl-L-carnitine .
The molecule <smiles>COC(=O)[C@]1(C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CN(C)C(=O)c4c4c5ccccc5n2c4c13)OC</smiles> is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-methoxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1-methyl-1,5-dihydro-2H-pyrrol-2-one. It has the role of EC 2.7.11.12 (cGMP-dependent protein kinase) inhibitor. It is also related to or classified as methyl ester .   It is also related to or classified as hemiaminal . It is also related to or classified as organic heterooctacyclic compound, indolocarbazole, gamma-lactam.
The molecule <smiles>CC1(C)Oc2ccc(-c3cc4ccc(O)cc4o3)c(O)c2C=C1</smiles> is A chromenol that is 2,2-dimethyl-2H-chromen-5-ol substituted by a 6-hydroxy-1-benzofuran-2-yl group at position 6. It has the role of plant metabolite. It is also related to or classified as 1-benzofurans, chromenol.
The molecule <smiles>CCCC(O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group specified is 2-hydroxypentanoyl. Its functional parent is 2-hydroxypentanoic acid. It is also related to or classified as hydroxy-fatty acyl-L-carnitine .
The molecule <smiles>CCCOc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccccc5c5c6CNC(=O)c6c(c2c1)c3c45</smiles> is an organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has the role of EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol .   It is also related to or classified as hemiaminal . It is also related to or classified as organic heterooctacyclic compound, indolocarbazole, gamma-lactam.
The molecule <smiles>COc1ccc(\C=C\C(=O)c2cc(CC=C(C)C)c(OC)cc2O)cc1</smiles> is A member if the class of  chalcones that is trans-chalcone substituted by a prenyl group at position 5', a hydroxy group at position 2' and methoxy groups at positions 4' and 4 respectively. It has the role of plant metabolite. It is also related to or classified as chalcones . It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>COc1c(ccc2OC(C)(C)C=Cc12)[C@@H]1COc2cc(O)ccc2C1</smiles> is A methoxyisoflavan that is the 2'-O-methyl derivative of (-)-phaseollinisoflavan. It has the role of plant metabolite. Its functional parent is (-)-phaseollinisoflavan. It is also related to or classified as hydroxyisoflavans, methoxyisoflavan.
The molecule <smiles>NC1=NC(=O)C2NC(=O)CNC2=N1</smiles> is A dihydropterin that is the 7,8-dihydro derivative of xanthopterin. It has the role of bacterial metabolite. It is also related to or classified as dihydropterin.
The molecule <smiles>COc1cc(OC)c2c(c1)oc(-c1ccc(OC)c(OC)c1)c(O)c2=O</smiles> is A tetramethoxyflavone that is  the 5,7,3',4'-tetramethy-derivative of quercetin. It has the role of plant metabolite. Its functional parent is quercetin. It is also related to or classified as flavonols . It is also related to or classified as tetramethoxyflavone.
The molecule <smiles>CC(C#N)c1cccc(c1)C(O)=O</smiles> is benzoic acid meta-substituted with a 1-cyanoethyl group. It is also related to or classified as benzoic acids.
The molecule <smiles>COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(Oc6cc4cc(O)c6C)c5)[C@H](O)c4ccc(Oc5cc3cc(Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H](N)[C@@H](O)[C@H](C)O2)c5O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc4)c2ccc(O)c(c2)-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc12</smiles> is A heterodetic cyclic peptide  that is produced by species of Amycolatopsis and Nocardia. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of platelet-activating factor receptor agonist. It has the role of bacterial metabolite. It is also related to or classified as glycopeptide .  It is also related to or classified as macrocycle . It is also related to or classified as heterodetic cyclic peptide, tetrasaccharide derivative.
The molecule <smiles>COc1c(OC)c(OC)c2c(occ(-c3ccc4OCOc4c3)c2=O)c1OC</smiles> is A methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5, 6, 7 and 8 and methylenedioxy group across positions 3' and 4'. It has the role of plant metabolite. It is also related to or classified as 7-methoxyisoflavones . It is also related to or classified as benzodioxoles.
The molecule <smiles>COc1cc2c(cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O)occ(-c1ccc(O)cc1)c2=O</smiles> is A glycosyloxyisoflavone that is the 2'',4'',6''-O-triacetyl- derivative of glycitin. It has the role of plant metabolite. Its functional parent is glycitin.   It is also related to or classified as acetate ester . It is also related to or classified as hydroxyisoflavone, methoxyisoflavone, monosaccharide derivative, glycosyloxyisoflavone.
The molecule <smiles>CCCCCCC(CCCCCCCCCCC(O)=O)OP(O)(O)=O</smiles> is A carboxyalkyl phosphate that is octadecanoic acid carrying a phosphonooxy substituent at position 12. Its functional parent is octadecanoic acid. It is a conjugate acid of 12-(phosphonooxy)octadecanoate(3-). It is also related to or classified as carboxyalkyl phosphate.
The molecule <smiles>OS(=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)S(O)(=O)=O</smiles> is A member of the class of anthraquinones that is 9,10-anthraquinone substituted at positions 2 and 6 by sulfo groups. Its functional parent is 9,10-anthraquinone. It is a conjugate acid of anthraquinone-2,6-disulfonate. It is also related to or classified as anthraquinone, arenesulfonic acid.
The molecule <smiles>C12=CC(=CC=C2C(C(=CO1)C=3C=CC(=CC3)OC)=O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O</smiles> is A 4'-methoxyisoflavone that is the 7-O-rutinosyl derivative of formononetin. It has the role of plant metabolite. Its functional parent is formononetin. It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as rutinoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>[Co++].CC([O-])=O.CC([O-])=O</smiles> is A cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is acetate. It is also related to or classified as cobalt salt, acetate salt.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)ccc2C(=O)C[C@H](Oc12)c1ccc(O)cc1</smiles> is A dihydroxyflavanone  that is (2S)-flavanone substituted by hydroxy groups at position 7 and 4' and a geranyl group at position 8. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as dihydroxyflavanone.
The molecule <smiles>CCCCCCC(C\C=C\CCCCCCCC(O)=O)OP(O)(O)=O</smiles> is A carboxyalkyl phosphate that is (9E)-octadecenoic acid carrying a phosphonooxy substituent at position 12. Its functional parent is elaidic acid. It is a conjugate acid of (9E)-12-(phosphonooxy)octadecenoate(3-). It is also related to or classified as carboxyalkyl phosphate.
The molecule <smiles>CC(C)(C=C)C1=Cc2c(O)c3ccc(=O)oc3c(c2OC1(C)C)C(C)(C)C=C</smiles> is A member of the class of  coumarins that is 2H,8H-pyrano[3,2-g]chromen-2-one substituted by geminal methyl groups at position 8, a hydroxy group at position 5, and a 2-methylbut-3-en-2-yl group at positions 7 and 10. It has the role of plant metabolite.   It is also related to or classified as phenols . It is also related to or classified as coumarins, organic heterotricyclic compound.
The molecule <smiles>CCCCCCC(C\C=C\CCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-phosphonooxy-(9E)-octadecenoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCC(C\C=C/CCCCCCCC(O)=O)OP(O)(O)=O</smiles> is A carboxyalkyl phosphate that is (9Z)-octadecenoic (oleic) acid carrying a phosphonooxy substituent at position 12. Its functional parent is oleic acid. It is a conjugate acid of (9Z)-12-(phosphonooxy)octadecenoate(3-). It is also related to or classified as carboxyalkyl phosphate.
The molecule <smiles>CCCCCCCC[C@@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O</smiles> is A carboxyalkyl phosphate that is octadecanoic acid carrying phosphonooxy and hydroxy substituents at positions 9 and 10 respectively. Its functional parent is octadecanoic acid. It is a conjugate acid of (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate. It is also related to or classified as hydroxy monocarboxylic acid, carboxyalkyl phosphate.
The molecule <smiles>CCCCCCC(CCCCCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-(phosphonooxy)octadecanoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.