mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@]2([C@@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C42)OCO5)O</smiles> is a member of the class of pterocarpans that is (6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene which is substituted by a hydroxy group at position 3, a second hydroxy group at position 6a (resulting in the CIP stereochemical designation changing to R,R), and a methylenedioxy group at positions 8-9. It is a metabolite of the pea phytoalexin (+)-pisatin, produced by the pea-pathogenic Fusarium oxysporum forma specialis pisi, and a number of other fungi, including Fusarium anruioides, Fusarium avenaceum, Mycosphaerella pinodes, and Stemphylium botryosum. It is a member of pterocarpans and a tertiary alcohol. It derives from a (+)-maackiain.
The molecule <smiles>S1(=O)(=O)C2=C(OC3=C1C=CC=C3)C=CC(=C2)N</smiles> is 2-Phenoxathiinamine-10,10-dioxide. It is also related to or classified as organic heterotricyclic compound, oxacycle, organosulfur heterocyclic compound.
The molecule <smiles>CC(C)/C(=C/C(=O)O)/C(=O)O</smiles> is the 2-isopropyl derivative of maleic acid. It has a role as an Escherichia coli metabolite. It derives from a maleic acid. It is a conjugate acid of a 2-isopropylmaleate(2-).
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(OC)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Kaempferol 7,4'-dimethyl ether 3-neohesperidoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(C(C(=O)[O-])O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion arising from deprotonation of the sulfo and carboxy groups of 3-sulfolactic acid. It is a hydroxy monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a 3-sulfolactic acid.
The molecule <smiles>[H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisolone in which the oxo group at position 20 has been reduced to the corresponding alpha-hydroxy group. It is a metabolite of prednisolone. Its functional parent is prednisolone.    It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as C21-steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-hydroxy steroid.
The molecule <smiles>NCC(O)COc1cccc(c1)C(=O)c1cnn(-c2ccc(F)cc2)c1N</smiles> is A racemic analogue of Ro 320-1195, where the terminal hydroxy group is replaced by an amino group. Its functional parent is Ro 320-1195. It is also related to or classified as organofluorine compound . It is also related to or classified as benzoylpyrazole . It is also related to or classified as primary amino compound.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A diadenosyl diphosphate having two 5'-adenosyl residues attached at the P(1)- and P(2)-positions of the diphosphate. It is a conjugate acid of P(1),P(2)-bis(5'-adenosyl) diphosphate(2-). It is also related to or classified as diadenosyl diphosphate.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](C[C@@H]([C@H](C1)O)O)CO)C)C)CC(C)C</smiles> is 19-hydroxyl-19,20-dihydrophomacin C. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)=O</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoate.
The molecule <smiles>CC(O)=O.FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCCN1</smiles> is an acetate salt obtained by combining flecainide with one molar equivalent of acetic acid. An antiarrhythmic agent used to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has the role of anti-arrhythmia drug. It is also related to or classified as acetate salt.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal acyl-CoA(4-) that is the tetraanion of deoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a deoxycholoyl-CoA.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](CO)O)O</smiles> is a neopterin where positions C-7 and C-8 have been hydrogenated. It has a role as a metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a dihydropterin and a member of neopterins.
The molecule <smiles>C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 2-oxindole-3-acetic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an Arabidopsis thaliana metabolite. It is an O-acyl carbohydrate, a beta-D-glucoside and a member of oxindoles. It derives from a 2-oxindole-3-acetic acid.
The molecule <smiles>C1=C(OCC2=CC=CC(=C2)C#N)C=C3OC(=C(O)C(=O)C3=C1O)C4=CC=C5C(=C4)OCO5</smiles> is 3-[[2-(1,3-Benzodioxol-5-yl)-3,5-dihydroxy-4-oxochromen-7-yl]oxymethyl]benzonitrile. It has the role of anticoronaviral agent. It is also related to or classified as hydroxyflavan.
The molecule <smiles>[Br-].[Br-].[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC</smiles> is FM 1-43 dye. It has the role of fluorochrome. It is also related to or classified as tertiary amine . It is also related to or classified as quaternary ammonium salt, pyridinium salt, organic bromide salt.
The molecule <smiles>C1([C@]2([C@](CCC1)([C@H]([C@@]([C@H]([C@@H]2O)O)(O)C)/C=C/C(=C\COC)/C)C)[H])(C)C</smiles> is A labdane diterpenoid with formula C21H36O4, originally isolated from the seeds of Oryza sativa. It has the role of plant metabolite. It is also related to or classified as ether . 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 triol, labdane diterpenoid, olefinic compound.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)[O-])N</smiles> is an organophosphate oxoanion which is obtained from 2',3'-cyclic AMP by removal of a proton from the cyclic phosphate group. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2',3'-cyclic AMP.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H](O1)COP([O-])(=O)OP([O-])(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC=4C(=NC=NC34)N)=O)O)O)N5C=NC=6C(=NC=NC56)N</smiles> is dianion of P(1),P(2)-bis(5'-adenosyl) diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1CNCCN1S(=O)(=O)c1cccc2cnccc12</smiles> is 5-(2-methylpiperazine-1-sulfonyl)isoquinoline. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It is also related to or classified as isoquinolines, N-sulfonylpiperazine.
The molecule <smiles>[H]C1(CC2(O)OOC3([H])CC4([H])CC(O)CCC4(C)C4([H])CCC1(C)C2C34)C(C)CCCC(C)C</smiles> is astropectenol B. It has the role of animal metabolite. It has the role of marine metabolite.   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 15alpha-hydroxy steroid . It is also related to or classified as C27-steroid, organic peroxide.
The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1</smiles> is lokundjoside. Its functional parent is bipindogenin. It is also related to or classified as alpha-L-rhamnoside .
The molecule <smiles>[H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@@]1([H])C2=CCC1(C)C</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as carbopentacyclic compound, polycyclic olefin.
The molecule <smiles>C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCCCC=O</smiles> is the omega-oxo fatty acid obtained by oxygenation at position 26 of hexacosanoic acid. It is an omega-oxo fatty acid, an aldehydic acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 26-oxohexacosanoate.
The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCC</smiles> is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. It derives from a hexanoate. It is a tautomer of a 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CS(=O)CCCCCCCCC(=O)N</smiles> is a monocarboxylic acid amide that is nonanamide acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a monocarboxylic acid amide and a sulfoxide. It derives from a nonanoic acid.
The molecule <smiles>Oc1ccc(\C=C2/Oc3cc(O)ccc3C2=O)cc1</smiles> is A hydroxyaurone that is aurone substituted by hydroxy groups at positions 6 and 4' respectively. It has the role of plant metabolite. Its functional parent is aurone. It is also related to or classified as hydroxyaurone.
The molecule <smiles>F[W-3](F)(F)(F)(F)(F)(F)F</smiles> is octafluorotungstate(3-). It is also related to or classified as tungsten coordination entity, perfluorometallate anion.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[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]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a henicosasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear nonasaccharide units. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](C[C@@H]([C@H](C1)OC)O)CO)C)C)CC(C)C</smiles> is 19-methoxy-19,20-dihydrophomacin C. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>Cl[C@@]12C(=O)C=3C(O)=C(C(=O)C(C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C/C=C(/CCC=C(C)C)\C)=O)=[N+]=[N-])C</smiles> is SF2415A3. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O</smiles> is A docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17S. It has the role of mouse metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoate.  It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as long-chain fatty acid . It is also related to or classified as docosanoid.
The molecule <smiles>C=1C=C(C=CC1)C(C=2C=CC=CC2)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](C=3C=CC=CC3)C(=O)N</smiles> is A dipeptide resulting from the formal coupling of the carboxy group of N(2)-(diphenylacetyl)-D-arginine with the alpha-amino group of D-2-phenylglycinamide. It has the role of neuropeptide FF receptor antagonist. It is also related to or classified as dipeptide .
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[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]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a tridecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and (at the reducing end) N-acetyl-beta-D-glucosamine residues, all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide units. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(C)=C[C@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> is (-)-trans-allethrin. Its functional parent is (-)-trans-chrysanthemic acid. It is also related to or classified as trans-allethrin.
The molecule <smiles>CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an EET obtained by formal epoxidation of the 14,15-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 14,15-EET(1-).
The molecule <smiles>C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C</smiles> is A vetispirane sesquiterpenoid that consists of (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane bearing a formyl substituent at position 6. It has the role of phytoalexin. It has the role of antifungal agent. It is also related to or classified as vetispirane sesquiterpenoid.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C</smiles> is a dicarboxylic acid monoester that is the hydrogen succinate ester of 6beta-hydroxyprogesterone. It is a dicarboxylic acid monoester, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid ester and a hemisuccinate. It derives from a 6beta-hydroxyprogesterone and a succinic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactopyranose by a beta-(1->6)-linkage. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](C[C@@H](CC1)O)CO)C)C)CC(C)C</smiles> is 19,20-dihydrophomacin C. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CC\C=C/C\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,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative . It is also related to or classified as docosahexaenoate .
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)[NH3+]</smiles> is a dTDP-4-amino-4,6-dideoxy-D-galactose(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-alpha-D-galactose.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is a glycerophosphoserine that is sn-glycero-3-phospho-L-serine in which positions 1 and 2 are substituted by gernylgeranyl groups It is an isoprenoid and a L-serine derivative. It is a conjugate acid of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine(1-).
The molecule <smiles>C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12</smiles> is A  piperidine alkaloid that is decahydronaphtho[2,3-c]furan-1(3H)-one substituted by a methyl group at position 3 and a 2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl group at position 4. It has been isolated from the bark of Australian magnolias. It has the role of muscarinic antagonist.   It is also related to or classified as gamma-lactone . It is also related to or classified as piperidine alkaloid, organic heterotricyclic compound.
The molecule <smiles>[H]C(=O)\C=C\C(O)CCCCC</smiles> is the E (trans) stereoisomer of 4-hydroxynon-2-enal; it is the primary alpha,beta-unsaturated hydroxyalkenal produced by lipid peroxidation in cells. It is also related to or classified as 4-hydroxynon-2-enal . It is also related to or classified as 4-hydroxynonenal .
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)[H])CO)[C@@H]5OC([C@H](OC(=O)C)C(OC(=O)C)[C@@H]5O)C</smiles> is Vitexin 3''',4'''-Di-O-acetyl 2''-O-rhamnoside. It is also related to or classified as C-glycosyl compound, flavonoids.
The molecule <smiles>[H]OP(O[H])O[H]</smiles> is phosphorous acid. It is a conjugate acid of dihydrogenphosphite. It is also related to or classified as phosphorus oxoacid.
The molecule <smiles>Br.C1CNC[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> is A hydrobromide obtained by combining (R)-SKF 38393 with one molar equivalent of hydrogen bromide. It is also related to or classified as hydrobromide .
The molecule <smiles>C(C(Cl)Cl)(Cl)Cl</smiles> is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2.
The molecule <smiles>O1[C@@H](C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2OC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A flavone C-glycoside that is 7-O-methylapigenin in which the hydrogen at position 6 has been replaced by a beta-D-glucosyl residue. It has the role of antioxidant. It has the role of hypoglycemic agent. It has the role of adenosine A1 receptor antagonist. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is apigenin. It is also related to or classified as monomethoxyflavone . It is also related to or classified as polyphenol, dihydroxyflavone, monosaccharide derivative, flavone C-glycoside.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O</smiles> is A hydroperoxydocosahexaenoate that is the conjugate base of (17S)-HPDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is also related to or classified as hydroperoxydocosahexaenoate.
The molecule <smiles>Cl[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C=C(C3C([C@H]2C1)=O)O)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)(C)C</smiles> is Napyradiomycin F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)=CCc1c(O)ccc([C@@H]2COc3c(C2)ccc2OC(C)(C)C=Cc32)c1O</smiles> is A member of the class of  hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4', a  3-methylbut-2-en-1-yl group at position 3' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has the role of plant metabolite. It is also related to or classified as hydroxyisoflavans.
The molecule <smiles>C/C(=C\\CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/CC/C=C(\\C)/CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate; major species at pH 7.3. It is a conjugate base of a (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate.
The molecule <smiles>CCCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C)CC2=CNC=N2)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H](CC4=CC=CC=C4)N</smiles> is a 30-membered homodetic cyclic peptide comprising the sequence D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-Nle-Ala-Arg-Ala-Glu-Gln-Leu-Ala-Gln-Glu-Ala-His-Lys-Asn-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2 cyclised by an amide bridge, formed by condensation of the side-chain carboxy group of the Glu residue at position 19 and the side-chain amino group of the Lys residue at position 22. It has a role as a corticotropin-releasing factor receptor antagonist and a neuroprotective agent. It is a homodetic cyclic peptide and a polypeptide.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(CO)CC[C@@H](C(C)=C)[C@]21[H]</smiles> is A pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-hydroxymethyl substituents. It has the role of antiviral agent. It has the role of metabolite. It has the role of analgesic. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> is (+)-trans-allethrin. Its functional parent is (+)-trans-chrysanthemic acid. It is also related to or classified as trans-allethrin.
The molecule <smiles>S(OC=1C=C(C=2OC=3C(C(=O)C2OC4OC(C(O)C(O)C4O)C)=C(O)C=C(O)C3)C=CC1O)(O)(=O)=O</smiles> is (5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.