mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@H](C(=O)[O-])O)C(=O)[O-]</smiles> is an optically active form of malate having (R)-configuration. It is a conjugate base of a (R)-malic acid. It is an enantiomer of a (S)-malate(2-).
The molecule <smiles>[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2C=CCC[C@]12[H]</smiles> is A quinolizidine alkaloid obtained by formal dehydrogenation at the 2,3-position of sparteine. Its functional parent is sparteine. It is also related to or classified as quinolizidine alkaloid.
The molecule <smiles>CNCCOP(=O)(O)O</smiles> is the O-phospho derivative of N-methylethanolamine. It derives from a N-methylethanolamine. It is a conjugate acid of a N-methylethanolaminium phosphate(1-).
The molecule <smiles>O=C(O)CCCCC/C=C\[C@H](O)C#C[C@H](O)CCCC</smiles> is Gallicynoic acid C. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CC[C@@H](C(=O)N)N1CCCC1=O</smiles> is a pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine. It has a role as an anticonvulsant, an environmental contaminant and a xenobiotic.
The molecule <smiles>CCCC(=O)C[N+](C)(C)C</smiles> is Butyro-betaine. It is also related to or classified as ketone . It is also related to or classified as organic amino compound.
The molecule <smiles>C1=CC=C(C2=C1NC=3C(=CC=CC3N2)C(=O)[O-])C(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5,10-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC(=O)N=C1C=CC(=O)C=C1</smiles> is N-acetyl-1,4-benzoquinone imine. Its functional parent is 1,4-benzoquinone imine. It is also related to or classified as quinone imine, ketoimine.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O</smiles> is a rebaudioside that is rebaudioside A in which the hydroxy group at position 2 of the beta-D-glucosyl ester moiety has been converted to the corresponding beta-D-glucoside. Found in minute quantities in the leaves of Stevia rebaudiana. It has a role as a sweetening agent. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a rebaudioside A, a rebaudioside E and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.
The molecule <smiles>CC1=NN=C2N1C=3SC(C)=C(C)C3C(C4=CC=C(Cl)C=C4)=N[C@H]2CC(NC5=CC=C(OCCOCCOCCOCCNC6=C7C(N(C8CCC(NC8=O)=O)C(=O)C7=CC=C6)=O)C=C5)=O</smiles> is aRV-825 is a PROTAC connected by ligands for Cereblon and BRD4. ARV-825 binds to BD1 and BD2 of BRD4. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of butan-1-ol. It is a carboxylic ester, an organofluorine compound, a member of pyridines and an aromatic ether. It derives from a 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a butan-1-ol.
The molecule <smiles>S(OC)C(=O)C1=NC(C(SC)=O)=CC=C1</smiles> is 6-[(methoxythio)carbonyl]pyridine-2-monothiocarboxylic acid S-methyl ester. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>OC(=O)COCC1=CC=CC=C1</smiles> is A monocarboxylic acid that is benzyl alcohol in which the hydroxy group is replaced by a carboxymethoxy group. Its functional parent is glycolic acid. Its functional parent is benzyl alcohol.   It is also related to or classified as ether . It is also related to or classified as benzenes, monocarboxylic acid.
The molecule <smiles>C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)[O-])C)C1)C=C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of 9beta-pimara-7,15-dien-19-oic acid; the major species at pH 7.3 It is a conjugate base of a 9beta-pimara-7,15-dien-19-oic acid.
The molecule <smiles>CC[C@@H](C)[C@@H](C(=O)O)N</smiles> is an optically active form of alloisoleucine having L-(2S,3R)-configuration. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and an alloisoleucine. It is an enantiomer of a D-alloisoleucine. It is a tautomer of a L-alloisoleucine zwitterion.
The molecule <smiles>CCC1=C(C(=CC=C1)CC)N(COC)C(=O)C(=O)O</smiles> is an oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor. It has a role as a marine xenobiotic metabolite. It is an oxo monocarboxylic acid, an ether and an aromatic amide.
The molecule <smiles>C\C=C\S\C=C\C</smiles> is A di-1-propenyl sulfide in which the two double bonds adopt trans-configuration. It is also related to or classified as di-1-propenyl sulfide .
The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2OC)C3=C(OC)C=C(OC)C=C3</smiles> is Cerasinone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC=CC2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)[O-])[H]</smiles> is A monocarboxylic acid anion that is the conjugate base of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as aromatic amino-acid anion.
The molecule <smiles>C[C@H](CCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is capric acid in which the 9-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a decanoic acid.
The molecule <smiles>c1cnccn1</smiles> is A diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has the role of Daphnia magna metabolite. It is also related to or classified as pyrazines, diazine.
The molecule <smiles>C(=O)([C@@H](NC)CCSC)O</smiles> is A methyl-L-methionine having the methyl group attached to the alpha-amino function. It is also related to or classified as N-methyl-L-alpha-amino acid, methyl-L-methionine.
The molecule <smiles>C1(C(C(C=C(O1)C)=O)C(=O)C)=O</smiles> is A pyran-2,4-dione substituted at position 3 by an acetyl group and at position 6 by a methyl group. A fungicide and bactericide it is used primarily in processed fruit and vegetables. It has the role of fungicide. It has the role of antibacterial agent. It has the role of plasticiser.  It is also related to or classified as ketone . It is also related to or classified as pyran-2,4-dione.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a member of phytosterols, an ergostanoid, a 9xi-episterol and a Delta(7)-sterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CC/C(=C\C(CC3=CC=CC=C3)C)/CNC(=O)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> is Squalestatin S8. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O1[C@@H]([C@@H]1C/C=C\C/C=C\CCCCCCC(OC)=O)CCCCC</smiles> is 8,11-Tridecadienoic acid, 13-(3-pentyl-2-oxiranyl)-, methyl ester, (8Z,11Z)-. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(N)C(=O)NC(C)C(O)=O</smiles> is alanylalanine. Its functional parent is alanine. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCC/C=C/C(=O)O</smiles> is a 2-decenoic acid having its double bond in the trans configuration. It is an intermediate metabolite in the fatty acid synthesis. It has a role as a human metabolite. It is a conjugate acid of a (2E)-decenoate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues in (alpha-1->4) linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-galactose.
The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12</smiles> is quinidine D-gluconate. Its functional parent is quinidine. It is also related to or classified as D-gluconate adduct.
The molecule <smiles>O1C23C4(C(C56OC(=O)CC(OC(C5CC4OC(=O)C)(C)C)C6)CCC2(C(OC(=O)C13)C=7C=COC7)C)C</smiles> is (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide comprised of 6-O-sulfo-beta-D-galactose linked (1->3) to N-acetyl-6-O-sulfo-D-glucosamine. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>CC(C)CCC(C)CCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid comprising tetradecanoic acid carrying a methyl substituent at positions 10 and 13. It is a marine metabolite isolated from the Caribbean Sponges Calyx podatypa and Agelas dispar. It has a role as an animal metabolite and a marine metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> is A thioselenide in which a selenium atom is attached to the sulfur atoms of two molecules of glutathione. It is an initial metabolite of selenite, SeO3(2-). It has the role of metabolite. It has the role of Escherichia coli metabolite. Its functional parent is glutathioselenol. It is a conjugate acid of selenodiglutathione(2-). It is also related to or classified as glutathione derivative, thioselenide.
The molecule <smiles>O1C23C45C6(C4C(C(C6)CC5)=C)C(C2C(CC(O)C3)(C1=O)C)C(O)=O</smiles> is Gibberellin A105. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C1(CC(=C(C(C1)=O)C(=O)CC)[O-])C(=O)[O-].[Ca+2]</smiles> is A calcium salt containing equal numbers of prohexadione(2-) and Ca(2+) ions. A plant growth regulator, it is used as an anti-lodging agent in small-grain cereals. It has the role of plant growth regulator. It has the role of agrochemical. It has the role of gibberellin biosynthesis inhibitor. It is also related to or classified as calcium salt.
The molecule <smiles>C1=CC=C(C2=C1N=C3C(=CC=CC3=N2)C(=O)[O-])C(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of phenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](C(=O)OC)[C@@](O)(CC)C[C@@H]3O)C(=C2C(=O)C=4C1=C(OC5OC(C(=O)O)C(O)C(C5O)O)C=CC4)O</smiles> is Histomodulin. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC(C)C1CCC(C)=C2CCC(C)=CC12</smiles> is A member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (position 8a). It is also related to or classified as hexahydronaphthalenes, cadinene.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\CCCC(O)(C)C)/C)/C)/C)\\C)\\C)/CCCC(O)(C)C</smiles> is a carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions. It is a carotenol, a tertiary alcohol and a diol.
The molecule <smiles>C[C@H](C(=O)C1=CC=CC=C1)[NH2+]C</smiles> is an ammonium ion derivative that is the conjugate acid of (R)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of a (R)-methcathinone. It is an enantiomer of a (S)-methcathinone(1+).
The molecule <smiles>C([C@H](C)[N+](C)(C)C)(=O)N1CCC[C@H]1C([O-])=O</smiles> is belongs to the class of organic compounds known as dipeptides. TMAP was previously an unknown potential plasma biomarker for glomerular filtration rate (GFR) but its structure has since been elucidated (PMID: 28706470 ). TMAP has also been identified as a potential plasma biomarker of reduced kidney function in early chronic kidney disease (CKD), end stage renal disease (ESRD), and hemodialytic clearance (PMID: 31048706 ). It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C(O)=O)=C4C)[C@@]1(C)CCC(=O)OC2(C)C</smiles> is A meroterpenoid with formula C25H34O6 isolated from the fungus Aspergillus novofumigatus. It is an intermediate produced in the biosynthetic pathway leading to the synthesis of novofumigatonin. It has the role of Aspergillus metabolite. It is a conjugate acid of asnovolin I(1-). It is also related to or classified as monocarboxylic acid, organic heterotetracyclic compound, cyclic ketone, epsilon-lactone, meroterpenoid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-3-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid. It is a conjugate acid of an (E)-3-(indol-3-yl)acrylate(1-).
The molecule <smiles>CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is dihydrostreptomycin 3'',6-bisphosphate. Its functional parent is dihydrostreptomycin. It is also related to or classified as streptomycin phosphate.
The molecule <smiles>CCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C</smiles> is a monoazo compound consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other; used as a dye standard for the assay of allergy-releasing dyes in textiles. It has a role as a dye, a hapten and an allergen. It is a member of 1,3-thiazoles, a monoazo compound and a tertiary amine.
The molecule <smiles>O1C23C45C6(C4C(C(C6)CC5O)=C)C(C2C(CCC3)(C1=O)C)C(O)=O</smiles> is Gibberellin A108. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C1(CC(=C(C(C1)=O)C(=O)CC)[O-])C(=O)[O-]</smiles> is an organic anion derived from prohexadione by deprotonation of both the carboxy group and a hydroxy group of any of the enolate forms of the triketo moiety. The corresponding calcium salt, prohexadione-calcium, is used as an anti-lodging agent in small-grain cereals. It has the role of plant growth regulator. It has the role of gibberellin biosynthesis inhibitor. It is also related to or classified as organic anion.
The molecule <smiles>O=C(OC[C@H](CCCCC)C)C1=CC=NC=C1</smiles> is 2-methyl-heptyl isonicotinate. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>[Y++]</smiles> is yttrium(2+).  It is also related to or classified as monoatomic dication . It is also related to or classified as yttrium cation, divalent metal cation.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@H]2O)OP(=O)([O-])[O-])O)O)O)CO)O)O</smiles> is dianion of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate arising from deptonation of both OH groups of the phosphate. It is a conjugate base of a 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione derivative that is glutathione in which the hydrogen attached to the sulfur has been replaced by a nitroso group. It has the role of bronchodilator agent. It has the role of platelet aggregation inhibitor. It has the role of nitric oxide donor. It has the role of signalling molecule. It is a conjugate acid of S-nitrosoglutathione(2-). It is also related to or classified as nitrosothio compound . It is also related to or classified as glutathione derivative.
The molecule <smiles>[Na+].[S-]C#N</smiles> is an organic sodium salt which is the monosodium salt of thiocyanic acid. It is also related to or classified as organic sodium salt.
The molecule <smiles>C\C=C/S\C=C/C</smiles> is A di-1-propenyl sulfide in which the two double bonds adopt cis-configuration. It is also related to or classified as di-1-propenyl sulfide .
The molecule <smiles>COC1=CC(=O)c2c(O)c3c(oc4cc(OC)cc(C)c4c3=O)c(O)c2C1=O</smiles> is A organic heterotetracyclic compound that is 10H-benzo[b]xanthene-7,10,12-trione substituted by hydroxy groups at positions 6 and 11, methoxy groups at positions 3 and 8 and a methyl group at position 1. It has the role of antibacterial agent. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as polyphenol, aromatic ether, cyclic ether, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>CCCCCC\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-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-dec-3-enoyl-CoA; major species at pH 7.3. It is also related to or classified as 4-saturated-trans-3-enoyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as trans-3-enoyl-CoA(4-) .
The molecule <smiles>C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C</smiles> is a pimarane diterpenoid that is (1S,4aS,4bS,7R,10aS)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene carrying a carboxy group at position 1 and a vinyl group at position 7. It is a natural product found in several plant species. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monocarboxylic acid and a pimarane diterpenoid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)CC(C)C</smiles> is A brassinosteroid that is 6-deoxo-28-norteasterone carrying an oxo group at position 6. It has the role of plant metabolite. It is also related to or classified as a C27-steroid .  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as brassinosteroid, 22-hydroxy steroid, 23-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> is A cholesteryl ester obtained by formal condensation of the carboxy group of (11Z,14Z,17Z)-icosatrienoic acid with the 3-hydroxy group of cholesterol. Its functional parent is all-cis-icosa-11,14,17-trienoic acid. It is also related to or classified as cholesteryl icosatrienoate .
The molecule <smiles>O=C1C2=C([C@H]3O[C@H]([C@@H]2[C@@H]4[C@H](OC=C5[C@]34C(=O)[C@]6(OC6C5=O)C/C=C(/C(=O)O)\C)CCCCC)CCCCC)[C@H](O)[C@H]7[C@@]1(O7)C/C=C(/C(=O)O)\C</smiles> is (E)-4-[(1R,2S,4S,11R,12S,13R,16S,18S,19S,22S)-4-[(E)-3-carboxybut-2-enyl]-19-hydroxy-3,7,15-trioxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC=5OCOC5C4O)CO</smiles> is Irilone 4'-O-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>O=C1C=C(OC)[C@@H]([C@@]1(CO)C)CO</smiles> is Nigrosporione C. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>C([C@H]([C@H](C(=O)CC(=O)[O-])O)O)O</smiles> is the conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate base of a 3-dehydro-2-deoxy-D-gluconic acid.
The molecule <smiles>O1C23C4C5(C(C2C(C1=O)(C=CC3O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> is Gibberellin A62. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is dihydrostreptomycin 3'alpha-phosphate. Its functional parent is dihydrostreptomycin. It is also related to or classified as streptomycin phosphate.
The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O)[C@H](C3C=C2C(=O)C5=C1C=C(OC)C=C5O)O)C(=O)O</smiles> is Pradinone I. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C/C=C/C=C/C=O</smiles> is a hexadienal that is hexanal with trans double bonds at positions 2 and 4. It is found in tomatoes, kiwi fruit, mangoes, potato chips, herbs and spices. It has a role as a flavouring agent and a plant metabolite. It is a polyunsaturated fatty aldehyde, a hexadienal and a volatile organic compound.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](C(=O)OC)C[C@H]2C</smiles> is Tanzawaic acid Z. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O</smiles> is A 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as (11Z,14Z,17Z)-icosatrienoyl. Its functional parent is hexadecanoic acid. It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>O=C1OC2=C3C(=O)[C@@H](OC(=O)C)[C@@H]([C@]3(CC[C@]4(C2=C1[C@@H](O)CC4)C)C)C(C)C</smiles> is Guanacastepene O. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>O(P(=O)([O-])OCC)CC</smiles> is A dialkyl phosphate having ethyl as the alkyl group; major microspecies at pH 7.3. It is also related to or classified as dialkyl phosphate(1-) .
The molecule <smiles>CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is an aryl dialkyl phosphate where both the alkyl groups are ethyl and the aryl group is 4-nitrophenyl. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a mouse metabolite. It is an aryl dialkyl phosphate and an organophosphate insecticide.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O)N</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of ADP-L-glycero-beta-D-manno-heptose; major species at pH 7.3. It is a conjugate base of an ADP-L-glycero-beta-D-manno-heptose.
The molecule <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])(CC[C@]2(C)[C@](CC1)([C@@H](CC[C@H]5C(C)(C)O5)C)[H])C)[H]</smiles> is (24S)-24,25-epoxycucurbitadienol. It has the role of plant metabolite. Its functional parent is cucurbitadienol.  It is also related to or classified as epoxide . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>C(CCCCN)CCCN</smiles> is an alkane-alpha,omega-diamine in which the two amino groups are separated by eight methylene groups. It derives from a hydride of an octane.