mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O</smiles> is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension. It has a role as a beta-adrenergic antagonist, a calcium channel blocker, an antihypertensive agent and an anti-arrhythmia drug.
The molecule <smiles>Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl</smiles> is 1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane. Its functional parent is 1,1,1-trichloro-2,2-diphenylethane. It is also related to or classified as bisphenol.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP([O-])([O-])=O)c(=O)n1</smiles> is A organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cytidine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as ribonucleoside 2'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C</smiles> is A cobalt corrinoid that is precorrin-7 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It is a conjugate acid of cobalt-precorrin-7(7-). It is also related to or classified as cobalt corrinoid.
The molecule <smiles>C(CCCCCCCC[C@@H](CCCCCCCC)O)([O-])=O</smiles> is A hydroxy monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of (R)-10-hydroxyoctadecanoic acid. Its functional parent is octadecanoate. It is also related to or classified as 10-hydroxyoctadecanoate . It is also related to or classified as hydroxy saturated fatty acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(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 an acyl-CoA(4-) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isovaleryl-CoA.
The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC6=C(C5)C=7[C@]([C@@H]6O)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@]([C@H](O)C=C28)(C(O)(C)C)[H])[H])C</smiles> is Janthitrem E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholan-24-oic acid. Its functional parent is 3-oxo-5beta-cholanic acid. It is a conjugate acid of 3-oxocholan-24-oyl-CoA(4-). It is also related to or classified as choloyl-CoAs.
The molecule <smiles>C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a dihydromonacolin L acid.
The molecule <smiles>CC[C@@](C)(O)C(=O)C(O)=O</smiles> is the (R)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of (R)-3-hydroxy-3-methyl-2-oxopentanoate. It is also related to or classified as 3-hydroxy-3-methyl-2-oxopentanoic acid .
The molecule <smiles>C1=CC(=CC=C1C(=O)NCC(=O)[O-])N.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of p-aminohippuric acid. It has a role as a diagnostic agent. It contains a p-aminohippurate.
The molecule <smiles>C1=CC2=C(C=C1)C(CCN3C=C(C=CC3)CC)=C(N2)C(C(OC)=O)=C</smiles> is A member of the class of indoles that is methyl 2-(1H-indol-2-yl)prop-2-enoate in which the indole moiety has been substituted at position 3 by a 2-(5-ethylpyridin-1(2H)-yl)ethyl group. An intermediate in the biosynthesis of aspidosperma and iboga alkaloids.  It is also related to or classified as methyl ester .  It is also related to or classified as enamine . It is also related to or classified as dihydropyridine . It is also related to or classified as indoles, alkaloid ester, terpenoid indole alkaloid.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#1. Its functional parent is oscr#1. It is a conjugate acid of oscr#1-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C1=CC(=CC=C1O)F</smiles> is a fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. It is a fluorophenol and a member of monofluorobenzenes.
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)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC(CO)C(=C)C)C</smiles> is a monoterpenoid alcohol that is hepta-1-5-diene which is substituted at positions 2 and 6 by methyl groups and at position 3 by a hydroxymethyl group. It is commonly found in lavender oil. It has a role as a fragrance, a pheromone and a plant metabolite. It is a monoterpenoid and a primary alcohol.
The molecule <smiles>[H][Si]([H])([H])[H]</smiles> is the simplest silane, consisting of a single silicon atom carrying four hydrogens. It is also related to or classified as silanes . It is also related to or classified as mononuclear parent hydride.
The molecule <smiles>COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O</smiles> is A malonate ester resulting from the formal condensation of the 6-hydroxy group of trans-rhaponticin with the carboxy group of malonic acid. Its functional parent is trans-rhaponticin. It is a conjugate acid of 6-O-malonyl-trans-rhaponticin(1-). It is also related to or classified as monomethoxybenzene, polyphenol, stilbenoid, malonate ester, O-acyl carbohydrate, monosaccharide derivative.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxolithocholoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-) . It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@@H](CCCCCCC(=O)[O-])OO</smiles> is a hydroperoxyicosatrienoate that is the conjugate base of (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from a docosanoic acid.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylglucose that is alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by an alpha-L-fucopyranosyl group. Its functional parent is alpha-D-glucose. Its functional parent is alpha-L-fucose. It is also related to or classified as glycoside . It is also related to or classified as glycosylglucose.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#19-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1COP(=O)([O-])OP(=O)([O-])[O-])(CCCC2(C)C)C</smiles> is trianion of drimenol diphosphate; major species at pH 7.3. It is a member of octahydronaphthalenes, a sesquiterpenoid and an organophosphate oxoanion. It derives from a drimenol.
The molecule <smiles>CCCCOC(C)=O</smiles> is the acetate ester of butanol. It has the role of metabolite. Its functional parent is butan-1-ol. It is also related to or classified as acetate ester .
The molecule <smiles>CS(=O)(=O)NC1=CC([C@@H](O)C[NH3+])=C(F)C=C1</smiles> is A primary ammonium ion that is the conjugate acid of garomefrine, obtained from the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of garomefrine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> is an alpha-L-Fucp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose. Its functional parent is alpha-L-fucose. It is also related to or classified as alpha-L-Fucp-(1->6)-D-Glcp .
The molecule <smiles>C[NH+](Cc1cc(Br)cc(Br)c1N)C1CCCCC1</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of bromhexine. It is the major species at pH 7.3. It is a conjugate acid of bromhexine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(C1=CC=CC=C1)(C(CC2=CC=C(C=C2)Cl)N3C=NC=N3)O</smiles> is a member of the class of triazoles that is butan-2-ol which is substituted at positions 2, 3, and 4 by phenyl, 1H-1,2,4-triazol-1-yl and p-chlorophenyl groups, respectively. An inhibitor of brassinosteroid biosynthesis. It has a role as a brassinosteroid biosynthesis inhibitor. It is a member of triazoles, a tertiary alcohol and a member of monochlorobenzenes.
The molecule <smiles>O1C(C(O)C(OC(=O)C)C(OC(=O)C)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is 2'',3''-Diacetylcosmosiin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]1(CCN1C(=O)[C@H](NCC(=O)OCC)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=NO</smiles> is A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage. It has the role of anticoagulant. It has the role of prodrug. It has the role of serine protease inhibitor. It has the role of EC 3.4.21.5 (thrombin) inhibitor. Its functional parent is melagatran. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as ethyl ester .    It is also related to or classified as carboxamide . It is also related to or classified as azetidines, secondary amino compound, amidoxime.
The molecule <smiles>[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2cc(O)c(O)cc12</smiles> is an organic cation that is the conjugate acid of deacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of deacetylipecoside. It is also related to or classified as organic cation.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,3-biphosphate; major species at pH 7.3. It is a conjugate base of a myo-inositol 1,3-bisphosphate.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO</smiles> is an amino tetrasaccharide consisting of 2-acetamido-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl and beta-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#19. Its functional parent is oscr#19. It is a conjugate acid of oscr#19-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC(=CCC1=C(C=C2C(=C1OC)[C@H]3[C@@H](CO2)C4=C(O3)C=C(C=C4)O)OC)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 9, methoxy groups at position 1 and 3 and a prenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of phenols and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.
The molecule <smiles>CC(C)(O)[C@@H](O)C(O)=O</smiles> is (R)-2,3-dihydroxy-3-methylbutanoic acid. It is a conjugate acid of (R)-2,3-dihydroxy-3-methylbutanoate. It is also related to or classified as 2,3-dihydroxy-3-methylbutanoic acid .
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O</smiles> is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-xylosyl phosphate(1-).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO</smiles> is A mannotetrose consisting of four alpha-D-mannopyranose residues linked by three (1->6) glycosidic bonds. It is also related to or classified as mannotetraose.
The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@H](O1)C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an 11,12-EET(1-) that is the conjugate base of (11R,12S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11R,12S)-EET. It is an enantiomer of an (11S,12R)-EET(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a disaccharide consisting of beta-D-galactose linked via a (1->4)-glycosidic bond to N-acetyl-D-glucosamine. It is a glucosamine oligosaccharide and a member of lactosamines.
The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC=CC5)[H])C)(CC[C@@]6(O[C@@]([C@H](OC(=O)C)C=C26)(C(O)(C)C)[H])[H])C</smiles> is PC-M5'. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1N([C@@](C1)(C(=O)NCC=2C=CC(C(NO)=N)=CC2)[H])C([C@H](NCC(=O)OCC)C3CCCCC3)=O</smiles> is A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted into the corresponding ethyl ester and in which the amidine group has been converted to the corresponding hydroxylamine. Tautomeric with the oxime form of ximelagatran. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as ethyl ester . It is also related to or classified as hydroxylamines, azetidines.
The molecule <smiles>C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](CC)O</smiles> is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has R-configuration. It has the role of anti-inflammatory agent. It has the role of mouse metabolite. It is a conjugate acid of 18(R)-HEPE(1-). It is also related to or classified as 18-HEPE .
The molecule <smiles>CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a tetrahydroxyanthraquinone that is that is 1,3,4,6-tetrahydroxy-9,10-anthraquinone substituted by a methyl group at position 8, a carboxy group at position 7 and a 1,5-anhydro-D-glucitol moiety at position 2 via a C-glycosidic linkage. It is a natural dye isolated from several insects such as Dactylopius coccus. It has a role as an animal metabolite and a histological dye. It is a tetrahydroxyanthraquinone, a monocarboxylic acid and a C-glycosyl compound. It is a conjugate acid of a carminate(2-).
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#19, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>CCCCCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde that is pentadecane carrying an oxo substituent at position 1. It is a component of essential oils from plants like Solanum erianthum and Cassia siamea. It has a role as an antimicrobial agent, a volatile oil component and a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)OC</smiles> is an L-arginine ester that is methyl L-argininate in which one of the hydrogens attached to the alpha-nitrogen is substituted by a tosyl group. It is a L-arginine ester, a sulfonamide, a methyl ester and a member of guanidines.
The molecule <smiles>C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6S,7R,8R)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O</smiles> is L-2-succinylamino-6-oxoheptanedioate(3-). Its functional parent is pimelate(2-). It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C</smiles> is a phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthohumol.
The molecule <smiles>CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CCl</smiles> is A tetrapeptide composed of L-tyrosine, L-valine, L-alanine, and L-aspartic acid joined in sequence by peptide linkages and in which the amino terminus in substituted by an acetyl group and the carboxy terminus is substituted by a chloromethyl group. It has the role of neuroprotective agent. It has the role of nephroprotective agent. It has the role of EC 3.4.22.36 (caspase-1) inhibitor. Its functional parent is L-valine. Its functional parent is L-alanine. Its functional parent is L-aspartic acid. Its functional parent is N-acetyl-L-tyrosine. It is also related to or classified as organochlorine compound . It is also related to or classified as tetrapeptide .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodeoxycholic acid. Its functional parent is 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid. It is a conjugate acid of 3-oxodeoxycholoyl-CoA(4-). It is also related to or classified as choloyl-CoAs.
The molecule <smiles>O1[C@@]23O[C@@]([C@]1(CC(C3[C@@]4([C@](C5[C@]6([C@]7(C6)C(CC5)C([C@@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)CC7)(C)C)CC4)(C2O)C)C)C)[H])(C(O)(C)C)[H]</smiles> is (2R,3S,4R,5S)-2-[[(1S,3S,9S,12R,14S,17R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CC1=CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@@H]1CC4=C(C=CC(=C4)C(=O)O)O)C)(C)C)C</smiles> is a meroterpenoid isolated from the marine sponge Acanthodendrilla sp. It exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has a role as a metabolite and a protein kinase inhibitor. It is a meroterpenoid, a carbotricyclic compound and a monohydroxybenzoic acid.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#18-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. It has a role as a plant metabolite and a food component. It is a cinnamate ester and a tannin. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a chlorogenate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine O-34:0 in which the alkyl and acyl groups at positions 1 and 2 are hexadecyl and octadecanoyl respectively. It is a phosphatidylcholine O-34:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide that is alpha-D-glactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-alpha-D-galactopyranoside. Its functional parent is alpha-D-galactose. Its functional parent is N-acetyl-alpha-D-galactosamine. It is also related to or classified as acetamides, amino disaccharide, galactosamine oligosaccharide.
The molecule <smiles>C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=[N+]2[C@@H]1CN3)[C@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)[O-]</smiles> is a zwitterion resulting from the transfer of a proton from the sulfooxy group to one of the nitrogens of the guanidine group of cylindrospermopsin. It has a role as a cyanotoxin. It is a tautomer of a cylindrospermopsin.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-isoconazole and nitric acid. It contains a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole nitrate.