mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[O-]C(=O)CC(=N)C([O-])=O</smiles> is dicarboxylate anion arising from deprotonation of both carboxylic acid groups of iminoaspartic acid. It is also related to or classified as C4-dicarboxylate . It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>O=C1NC(C(=O)O)=CC2=C([C@@H]1C=3C4=C(C=CC=C4)NC3)NC=5C=CC=CC25</smiles> is Chromoazepinone C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C(N=CN1)CCN</smiles> is an aralkylamino compound that is histamine bearing a methyl substituent at the 5 position on the ring. It has a role as a metabolite and a histamine agonist. It is a member of imidazoles and an aralkylamino compound. It derives from a histamine.
The molecule <smiles>C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)SC2=CC=CC=C2</smiles> is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-2-methyl-3-sulfanylpropanoyl group. The active metabolite of zofenopril. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite and a vasodilator agent. It is a N-acyl-L-amino acid, an aryl sulfide, a thiol and a L-proline derivative. It is a conjugate acid of a zofenoprilat(1-).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A D-altrofuranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as D-altrofuranose .
The molecule <smiles>[O-]C(=O)CC(=[NH2+])C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of iminoaspartic acid  and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of iminoaspartate. It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>O=C1C=C[C@H]([C@]1(O)C(=O)CCCCCCCCCCCC)OC(=O)C</smiles> is 4-O-acetyl hygrophorone C12. It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3</smiles> is a thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 6-chloro-4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain, primarily resulting from inflammatory diseases of the joints, osteoarthritis, surgery, sciatica and other inflammations. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a thienothiazine, a member of pyridines, a monocarboxylic acid amide, an organochlorine compound and a heteroaryl hydroxy compound.
The molecule <smiles>COc1ccn(C)c(=O)c1C#N</smiles> is ricinine. It is also related to or classified as nitrile . It is also related to or classified as pyridine alkaloid, pyridone.
The molecule <smiles>C1C2=C(NC=3C2=CC(=CC3)Cl)[C@@H](C(=O)N)CCC1</smiles> is an organic heterotricyclic compound resulting from the formal fusion of the 2-3 bond of 5-chloroindole with the 2-3 bond of cycloheptanecarboxamide (the S enantiomer). It is a potent, cell-permeable, metabolically stable and selective inhibitor of the deacetylase SIRT1. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It is also related to or classified as primary carboxamide .   It is also related to or classified as organochlorine compound . It is also related to or classified as organic heterotricyclic compound, aromatic compound.
The molecule <smiles>C(C=1C=CC=CC1)SC[C@@H](C([O-])=O)[NH3+]</smiles> is an S-conjugate L-cysteine zwitterion substituted by a benzyl group; major species at pH 7.3. It is also related to or classified as S-aryl-L-cysteine zwitterion .
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a glycosyloxyflavone. It derives from an isovitexin and a trans-sinapic acid.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(F)c1</smiles> is A fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-fluorobenzoic acid. Its functional parent is benzoyl-CoA. Its functional parent is 3-fluorobenzoic acid. It is a conjugate acid of 3-fluorobenzoyl-CoA(4-). It is also related to or classified as fluorobenzoyl-CoA.
The molecule <smiles>[C@]12([C@]3([C@]([H])([C@@H](C[C@]2([H])[C@@]4([C@@]([H])([C@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)C([C@H](CC4)O)(C)C)C)O)[C@]([H])(CC3)[C@](CCC=C(C)C)(O)C)C)C</smiles> is A tetracyclic triterpenoid that is (20S)-protopanaxadiol which is substituted by beta-D-glucoside at the 6alpha position. It has the role of plant metabolite. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as beta-D-glucoside .    It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, ginsenoside.
The molecule <smiles>C1(C2=C(C(=CC=C2)Cl)Cl)C(=C(NC(=C1C(OC(C)C)=O)COC(N)=O)C)C(OC)=O</smiles> is Lemildipine. It is also related to or classified as methyl ester . It is also related to or classified as isopropyl ester . It is also related to or classified as dihydropyridine .
The molecule <smiles>C(C=1C=CC=CC1)SC[C@@H](C(NCC([O-])=O)=O)[NH3+]</smiles> is an S-conjugate L-cysteinylglycine zwitterion substituted by a benzyl group; major species at pH 7.3. It is also related to or classified as S-substituted L-cysteinylglycine zwitterion .
The molecule <smiles>OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1</smiles> is A member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It has the role of antidyskinesia agent.  It is also related to or classified as tertiary alcohol . It is also related to or classified as piperidines, tertiary amino compound.
The molecule <smiles>Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H]3COP([O-])(=O)O3)c2cc1C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and imido groups of riboflavin cyclic-4',5'-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCC(=O)OCC(C)C</smiles> is a butyrate ester resulting from the formal condensation of butanoic acid with isobutanol. It is used as a food flavour ingredient for apple, banana, peach and pinapple flavours in ice cream and confectionery. It has a role as a metabolite and a flavouring agent. It derives from an isobutanol.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)[C@H](C)CCCC(C)C</smiles> is dammarane. It is also related to or classified as triterpene . It is also related to or classified as steroid . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>CC[C@H]1[C@@H](C[C@](O[C@@H]1C)(O)[C@H]([C@H](O)[C@@H]([C@H]2OC(=O)/C=C/C=C/[C@@H]([C@H](OC(=O)/C=C/C=C/[C@@H]2C)[C@H]([C@@H](O)[C@@H]([C@@]3(O[C@@H]([C@H]([C@@H](C3)O[C@@H]4O[C@H]([C@H]([C@H](C4)O)O)C)CC)C)O)C)C)C)C)C)O[C@@H]5O[C@H]([C@H]([C@H](C5)O)O)C</smiles> is a macrodiolide that is isolated from several bacteria including Streptomyces violaceoniger and other soil actinomycetes. It has a role as a bacterial metabolite, an antifungal agent and an autophagy inhibitor. It is a lactol, a monosaccharide derivative and a macrodiolide.
The molecule <smiles>O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1</smiles> is A lactam that is 3,4-dihydroquinolin-2(1H)-one in which the hydrogen at position 6 is substituted by a 4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy group. It has the role of bronchodilator agent. It has the role of vasodilator agent. It has the role of fibrin modulating drug. It has the role of anticoagulant. It has the role of platelet aggregation inhibitor. It has the role of EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor. It has the role of neuroprotective agent. It is also related to or classified as lactam . It is also related to or classified as tetrazoles.
The molecule <smiles>S1C=2C(=NC(C)(C)C(C2CCC3=C4SC5=C(C(=O)C(C)(C)N[C@]5(C)CC4=NC(C3=O)(C)C)C)=O)C[C@@]6(C1=C(C(=O)C(C)(C)N6)C)C</smiles> is (+)-xylaridine D. It is also related to or classified as organosulfur heterocyclic compound, organic heteromonocyclic ring.
The molecule <smiles>CCCCS(=O)(=O)O</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is butyl. It is a conjugate acid of a butane-1-sulfonate.
The molecule <smiles>O=C(O)CCCCCCCCC[C@]12O[C@H](CC[C@@H]1O)[C@@H](O2)CCCCCCCC</smiles> is Paecilonic acid A. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> is the naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold. It has the role of plant hormone. It has the role of plant metabolite. It is a conjugate acid of (+)-abscisate. It is also related to or classified as 2-cis-abscisic acid .
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C</smiles> is A tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions. It has the role of metabolite. 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 tetracyclic triterpenoid.
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)C</smiles> is A glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-galactopyranose. Its functional parent is alpha-L-fucose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C=1(C2=C(C=C(C1F)NC3CCCCC3)N(C=C(C2=O)C(O)=O)CC)N</smiles> is A quinolone that is 4-quinolone substituted at positions 1, 3, 5, 6 and 7 by ethyl, carboxy, amino, fluorine, and cyclohexylamino groups, respectively. It can directly bind to and block the transcription activity of the active forkhead box protein O1 (Foxo1), but not the Ser256-phosphorylated form. It induces cell death and growth arrest in Burkitt lymphoma cell lines at low concentrations. It has the role of forkhead box protein O1 inhibitor. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of anti-obesity agent. It has the role of autophagy inhibitor.   It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone, quinolinemonocarboxylic acid, primary amino compound, secondary amino compound, tertiary amino compound.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is flavone hydroxylated at positions 3', 4', 5, 5' and 7. It has a role as an antineoplastic agent and a metabolite. It is a conjugate acid of a tricetin(1-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosapentaenoate and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
The molecule <smiles>[O-]C(=O)c1cccc(F)c1</smiles> is 3-fluorobenzoate. Its functional parent is benzoate. It is also related to or classified as fluorobenzoate.
The molecule <smiles>C1=CC(N[C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@](CC4)(C(NC(C)(C)C)=O)[H])C)[H])[H])[H])C)[H])=O</smiles> is an aza-steroid that is a synthetic drug for the treatment of benign prostatic hyperplasia. It has the role of androgen antagonist. It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It has the role of antihyperplasia drug. It is also related to or classified as aza-steroid . It is also related to or classified as 3-oxo steroid . It is also related to or classified as delta-lactam .
The molecule <smiles>O=C1OCc2ccccc12</smiles> is A gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is also related to or classified as gamma-lactone . It is also related to or classified as 2-benzofurans.
The molecule <smiles>CN[C@@H](C)[C@@H](O)c1ccccc1</smiles> is A member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is replaced by a methyl group. It has the role of central nervous system drug. It has the role of bronchodilator agent. It has the role of sympathomimetic agent. It has the role of xenobiotic. It has the role of anti-asthmatic drug. It has the role of vasoconstrictor agent. It has the role of plant metabolite. It has the role of nasal decongestant.  It is also related to or classified as secondary alcohol . It is also related to or classified as phenylethanolamines, secondary amino compound.
The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O</smiles> is the L-(+)-tartaric acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the tartrate and the mesylate salts are used for the treatment of migraine and orthostatic hypotension. It has the role of non-narcotic analgesic. It has the role of serotonergic agonist. It has the role of vasoconstrictor agent. It is also related to or classified as tartrate salt.
The molecule <smiles>C(CCC(=O)[O-])CC(CCS)S</smiles> is the conjugate base of dihydrolipoic acid. It has a role as a human metabolite. It is a carboxylic acid anion and a thio fatty acid anion. It derives from an octanoate. It is a conjugate base of a dihydrolipoic acid.
The molecule <smiles>[NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O</smiles> is conjugate base of L-serine O-sulfate having the carboxylic acid and sulfate functions in anionic form and a protonated nitrogen. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CCO</smiles> is A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has the role of human metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as retinoid .
The molecule <smiles>[C@@]12(CC[C@@]([C@]2(CC[C@]3([H])[C@]4(CC[C@H](O)C([C@]4([H])CC[C@@]13C)(C)C)C)[H])([C@@](O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)(CCC=C(C)C)C)[H])C</smiles> is A tetracyclic triterpenoid that is dammarenediol-II where the hydrogen of the hydroxy group at position 20 is replaced by a beta-D-glucoside. Its functional parent is dammarenediol-II. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as beta-D-glucoside .   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid, monosaccharide derivative.
The molecule <smiles>C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C\C=O</smiles> is abscisic aldehyde.  It is also related to or classified as enal . It is also related to or classified as apo carotenoid sesquiterpenoid.
The molecule <smiles>CCC\C=C1/OC(=O)c2c(O)cccc12</smiles> is A 2-benzofuran consisting of phthalide having a butylidene group at the 3-position. Its functional parent is 2-benzofuran-1(3H)-one. It is also related to or classified as 2-benzofurans.
The molecule <smiles>CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O</smiles> is A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has the role of human metabolite. It is a conjugate acid of retinoate. It is also related to or classified as retinoid . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>NCSCCC(S)CCCCC(N)=O</smiles> is S(8)-aminomethyldihydrolipoamide. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as S-substituted dihydrolipoamide.
The molecule <smiles>[O-]c1c([O-])c(=O)c1=O</smiles> is A carbon oxoanion which is the dianion obtained by the deprotonation of the hydroxy group of hydrogensquarate. It is also related to or classified as carbon oxoanion, squarates.
The molecule <smiles>O=C1NC(=C2N=C3OC=CC=C[C@@]43[C@@]5(N2[C@H]1CC6=CC=CC=C6)OC(C)(C)[C@H](O5)CO4)[C@@H](CC)C</smiles> is Varioxepine B. 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]1C[C@H]([C@]2([C@@](C1)(CC[C@]3([C@]4(CC[C@@H]([C@]4(C[C@H]([C@]23[H])O)C)C=5[CH-]OC(C5)=O)O)[H])O)CO)O</smiles> is an organic anion that is the conjugate base of ouabagenin resulting from the deprotonation of the furanone moiety; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>O.O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A hydrate that is the dihydrate form of 1-O-alpha-D-glucopyranosyl-D-mannitol. It is also related to or classified as hydrate.
The molecule <smiles>CCCCCCCCC[C@H](CC(=O)O)O</smiles> is the (R)-enantiomer of 3-hydroxylauric acid. An intermediate in fatty acid biosynthesis. It has a role as a human metabolite. It is a (3R)-3-hydroxy fatty acid and a 3-hydroxylauric acid. It is an enantiomer of a (S)-3-hydroxylauric acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)CC([O-])=O</smiles> is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctadecanoic acid (3-hydroxystearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is octadecanoate. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as 3-hydroxy fatty acid anion .
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OS(=O)([O-])=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(CCCCCCCCCCCCCCCCC)=O</smiles> is 2-O-sulfo-2'-O-stearoyl-alpha,alpha-trehalose(1-). Its functional parent is alpha,alpha-trehalose. It is also related to or classified as organosulfate oxoanion . It is also related to or classified as trehalose sulfate, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>O=C(C=C(O)[C@H](CC1=C(OC)C(=C(O)C=C1CO)C)C)C</smiles> is Tagetenolone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> is A glycosyl alditol consisting of alpha-D-glucopyranose and D-glucitol residues joined in sequence by a (1->6)-glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is D-glucitol. It is also related to or classified as glycosyl alditol, O-acyl carbohydrate.
The molecule <smiles>O1[C@H]([C@@H]([C@H]([C@H]([C@@H]1O[C@H]2C[C@H]([C@]3([C@@](C2)(CC[C@]4([C@]5(CC[C@@H]([C@]5(C[C@H]([C@]34[H])O)C)C=6[CH-]OC(C6)=O)O)[H])O)CO)O)O)O)O)C</smiles> is an organic anion that is the conjugate base of ouabain resulting from the deprotonation of the furanone moiety; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>[H][C@@]12CCCC(C)(C)C1=C[C@]1([H])[C@H](C)[C@@]2(C)CCC1(C)C=C</smiles> is A halimane-diterpenoid structure originally proposed as the structure for edaxadiene (CHEBI:59685). It is also related to or classified as halimane diterpenoid.
The molecule <smiles>CCCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O</smiles> is a trans-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E)-nonenoyl-CoA major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (3E)-nonenoyl-CoA.
The molecule <smiles>S=C1SC(C)C(N1)C(=O)O[C@H]2[C@H](O[C@H]3O[C@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@H](C3)OC)C)[C@@H](O)[C@H]([C@@]4(O)C(O)=C(C(=N)C(C4)=O)C(=O)O)O[C@@H]2COC(=O)C</smiles> is U-77,803. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>OC(=O)c1cc(C(O)=O)c2c(n1)c(O)c(O)c1cc([nH]c21)C(O)=O</smiles> is A pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It is a conjugate acid of pyrroloquinoline quinol(3-). It is a conjugate acid of pyrroloquinoline quinol(4-). It is also related to or classified as pyrroloquinoline cofactor, tricarboxylic acid.
The molecule <smiles>[Si](O)(O[Si](O[Si](O[Si](O)(C)C)(C)C)(C)C)(C)C</smiles> is an organosilanol that is the 1,7-dihydroxy derivative of octamethyltetrasiloxane. It is also related to or classified as organosiloxane, organosilanol.
The molecule <smiles>Cl.O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1</smiles> is the hydrochloride salt of (S)-cycrimine. It is also related to or classified as cycrimine hydrochloride . It is also related to or classified as hydrochloride.
The molecule <smiles>Cl[C@H]1C(OC=2C(=O)C=3C=C(OC)C=C(C3C(C2C1)=O)O)(C)C</smiles> is (R)-3-chloro-6-hydroxy-8-methoxy-alpha-lapachone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2</smiles> is A hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It has been isolated from the plant species of the genus Digitalis. It has the role of hapten. It has the role of plant metabolite. It is a conjugate acid of digoxigenin(1-). It is also related to or classified as 3beta-sterol .   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 12beta-hydroxy steroid, 14beta-hydroxy steroid.