mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C\C(CC[C@@H]1C(=C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]1(C)CCC[C@@]2(C)C(O)=O)=C/CO</smiles> is A diterpenoid isolated from Scoparia dulcis and has been shown to exhibit inhibitory activity against beta-glucuronidase from bovine liver. It has the role of metabolite. It has the role of EC 3.2.1.31 (beta-glucuronidase) inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as diterpenoid . It is also related to or classified as hydroxy monocarboxylic acid, benzoate ester, carbobicyclic compound.
The molecule <smiles>CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12</smiles> is eHNA of absolute configuration 2R,3S. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It has the role of EC 3.5.4.4 (adenosine deaminase) inhibitor. It is also related to or classified as EHNA.
The molecule <smiles>COC(=O)COC(=O)/C=C/C1=CC(=C(C=C1)O)O</smiles> is a cinnamate ester obtained by the condensation of trans-caffeic acid with methyl hydroxyacetate. It is isolated from the leaves of Parthenocissus tricuspidata and exhibits antioxidant activity. It has a role as a radical scavenger and a plant metabolite. It is a cinnamate ester, a member of catechols and a methyl ester. It derives from a trans-caffeic acid and a glycolic acid.
The molecule <smiles>OC(=O)CCCCCCCCCCC#CCCC=C</smiles> is A straight-chain fatty acid that is heptadecanoic acid with a terminal double bond and a triple bond at position 12. Isolated from the twigs of Scleropyrum wallichianum, it exhibits antimycobacterial and antiplasmodial activities. It has the role of metabolite. It has the role of antimycobacterial drug. It has the role of antiplasmodial drug. It is also related to or classified as long-chain fatty acid . It is also related to or classified as acetylenic fatty acid, straight-chain fatty acid.
The molecule <smiles>[Na+].[Na+].[O-]S(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O</smiles> is an organic salt, being the disodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has the role of buffer. It is also related to or classified as organic sodium salt.
The molecule <smiles>C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2]</smiles> is a ruthenium coordination entity consisting of ruthenium(II) bound to three 2,2'-bipyridine units. It has a role as a fluorochrome. It contains a 2,2'-bipyridine.
The molecule <smiles>C(=C/C(=O)C(=O)O)\\C=C/O</smiles> is a muconic semialdehyde having a hydroxy substituent at the 2-position. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxy-6-oxohexa-2,4-dienoate.
The molecule <smiles>Clc1cc(Cl)cc(c1)-c1ccccc1</smiles> is A dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 5 has been replaced by a phenyl group. It is also related to or classified as dichlorobenzene . It is also related to or classified as dichlorobiphenyl.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@H]1[C@@]([H])(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@]3(C)C4=C(CC[C@@]3([H])[C@@]2(C)CO)[C@]2(C)CC[C@@]3(O[C@@H](C[C@H]3C)C(=O)CC)[C@@]2(C)CC4)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A triterpenoid saponin isolated from Scilla scilloides and has been shown to exhibit anti-tumour activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as ketone . It is also related to or classified as pentacyclic triterpenoid, oxaspiro compound, triterpenoid saponin, pentasaccharide derivative.
The molecule <smiles>N1=CN(C=2N=C(N=C(C12)NC=3C=CC(=CC3)N4CCOCC4)OC=5C=6C=CC=CC6C=CC5)C7CCCCC7</smiles> is A member of the class of purines that is purine substituted at C-2 by a 1-naphthyloxy group, at C-4 by a 4-morpholinophenylamino group, and at N-9 by a cyclohexyl group. It has the role of SMO receptor agonist. It has the role of osteogenesis regulator. It is also related to or classified as purines, aromatic ether, morpholines, secondary amino compound.
The molecule <smiles>C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4.Cl</smiles> is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of the hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It contains a rolapitant(1+).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)C([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of oxalyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as omega-carboxyacyl-CoA(5-) .
The molecule <smiles>[H][C@]12Cc3cc(\C=C\c4cc(O)c5CC(O)C(C)(C)Oc5c4)cc(OC)c3O[C@]1(C)C[C@@H](O)[C@@H](O)C2(C)C</smiles> is A stilbenoid isolated from  Macaranga alnifolia and has been shwon to exhibit cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent.    It is also related to or classified as phenols . It is also related to or classified as chromanes, stilbenoid, organic heterotricyclic compound.
The molecule <smiles>[NH4+].[H]C([O-])=O</smiles> is the ammonium salt of formic acid. It has the role of buffer. Its functional parent is formic acid. It is also related to or classified as ammonium salt.
The molecule <smiles>C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\\C)OC)(NC(=O)O2)O</smiles> is an organic heterotetracyclic compound and 19-membered macrocyclic lactam that is maytansine in which one of the hydrogens of the terminal N-acetyl group is replaced by a sulfanylmethyl group. It has a role as an antineoplastic agent and a tubulin modulator. It is an alpha-amino acid ester, a carbamate ester, an epoxide, an organic heterotetracyclic compound, an organochlorine compound, a thiol and a maytansinoid. It derives from a maytansine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) that is the tetranion of pentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as short chain fatty acyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-38127. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12Cc3cc(cc(O)c3O[C@]1(C)CC[C@@H](O)C2(C)C)\C=C\c1cc(O)c(CC=C(C)C)c(O)c1</smiles> is A stilbenoid that is the 3-deoxy derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is vedelianin. It is also related to or classified as stilbenoid, organic heterotricyclic compound, resorcinols, cyclic ether.
The molecule <smiles>[Li+].CC([O-])=O</smiles> is an acetate salt comprising equal numbers of acetate and lithium ions. It is also related to or classified as organic lithium salt, acetate salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is docosananoyl and the D-galactosyl component has beta anomeric configuration. It has a role as a mouse metabolite. It derives from a docosanoic acid.
The molecule <smiles>CC(=CCC1=CC2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)OC)OC)C</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted methoxy groups at positions 3' and 4', a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and a plant metabolite. It is a dimethoxyflavanone, an extended flavonoid, a pyranochromane, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O.C=O.C1CO1</smiles> is a polymeric compound resulting from the reaction of 4-(1,1,3,3-tetramethylbutyl)phenol with formaldehyde to give a chain in which 6-8 molecules are linked together by CH2 groups ortho to the phenolic hydroxy groups, which have then undergone reaction with oxirane to give polyoxyethyleneoxy moieties, Ar(OCH2CH2)xOH, where x = 8-10. A nonionic liquic polymer, it inhibits lipoprotein lipase and hence clearance of triglyceride from the plasma, so is used to induce hyperlipidaemia in test animals. Also used as a surfactant to aid liquefaction and removal of mucus- and pus-containing bronchopulmonary secretions. It has a role as an inhibitor, an excipient, a surfactant and an apoptosis inducer.
The molecule <smiles>[H][C@]12Cc3cc(\C=C\c4cc(O)c(CC=C(C)C)c(O)c4)cc(OC)c3O[C@]1(C)CC[C@@H](O)C2(C)C</smiles> is A stilbenoid isolated from Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has the role of metabolite. It is also related to or classified as stilbenoid, organic heterotricyclic compound, resorcinols, cyclic ether.
The molecule <smiles>[K+].[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of potassium. It has the role of fertilizer. It is also related to or classified as potassium salt, inorganic nitrate salt.
The molecule <smiles>CC(C/C=C/C=C/CCC(=C)CC(C)C/C(=C/C(=O)O)/C)CC(=O)CC(CNC(=O)C(C)C(C)OC(=O)N)O</smiles> is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, an alpha,beta-unsaturated monocarboxylic acid and a secondary carboxamide.
The molecule <smiles>[H][C@]12Cc3cc(\C=C\c4cc(O)c(CC=C(C)C)c(O)c4)cc(OC)c3O[C@]1(C)C[C@@H](O)[C@@H](O)C2(C)C</smiles> is A stilbenoid that is the 5-O-methyl ether derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has the role of metabolite. Its functional parent is vedelianin. It is also related to or classified as stilbenoid, organic heterotricyclic compound, resorcinols, cyclic ether.
The molecule <smiles>C[C@H](C(=O)O)[NH3+]</smiles> is an alaninium that is the conjugate acid of D-alanine. It has a role as a human metabolite. It is a conjugate acid of a D-alanine. It is an enantiomer of a L-alaninium.
The molecule <smiles>O=C1OC(CCC/C=C\CCCCCC)=NC1=CC2=CC=C(O)C=C2</smiles> is (Z)-omega-6-undecenyltyrazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc(cc(O)c1O)[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 4' and 5', a geranyl group at position 3' and a prenyl group at position 6. Isolated from Schizolaena hystrix, it exhibits cytotoxicity against ovarian cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>CCCCCCCCC(C(CCCCCCCC(=O)[O-])O)O</smiles> is a long-chain fatty acid anion that is the conjugate base of 9,10-dihydroxystearic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 9,10-dihydroxyoctadecanoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a geranyl group at position 3' and a prenyl group at position 6. Isolated from  Schizolaena hystrix, it exhibits cytotoxicity against ovarian cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as trihydroxyflavanone.
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)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)O)O</smiles> is a branched amino trisaccharide comprising an N -acetyl-alpha-D-galactosamine residue at the reducing end, to which are (1->3)- and (1->6)-linked two N -acetyl-alpha-D-glucosamine residues. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-38133. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC=C(CO)CC[C@]1(C)CC[C@H]2C(C)(C)O</smiles> is A sesquiterpenoid isolated from Schisandra wilsoniana and has been shown to exhibit anti-HBV activity. It has the role of metabolite. It has the role of anti-HBV agent. It is also related to or classified as primary alcohol . It is also related to or classified as diol .  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>[NH4+].[NH4+].[NH4+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is A citrate salt in which all three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has the role of buffer. It has the role of food emulsifier. It is also related to or classified as ammonium salt, citrate salt.
The molecule <smiles>CCOC(=O)/C=C\\C</smiles> is a but-2-enoate ester obtained by the formal condensation of isocrotonic acid with ethanol. It has a role as a metabolite. It derives from an isocrotonic 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)CC([O-])=O</smiles> is pentaanion of malonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>[H][C@@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)C=C1C=CC(=O)OC(C)(C)[C@]1([H])CC3</smiles> is A tetracyclic triterpenoid isolated from Schisandra and Kadsura longipedunculata. It has been shown to exhibit inhibitory activity against HIV protease. It has the role of metabolite. It has the role of HIV protease inhibitor. It is also related to or classified as delta-lactone . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>[K+].OP(O)([O-])=O</smiles> is A potassium salt in which dihydrogen phosphate(1-) is the counterion. It has the role of fertilizer. It is also related to or classified as inorganic phosphate, potassium salt.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H](C(O3)O)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O</smiles> is a mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->3) and alpha(1->6), to the residue proximal to that at the reducing end is also linked alpha(1->6) a fourth D-mannose residue.
The molecule <smiles>C[C@H]1\C=C\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c(O)c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O</smiles> is A member of the class of rifamycins that is rifamycin SV lacking the O-methyl group at position 27. It has the role of bacterial metabolite. It is a conjugate acid of 27-O-demethylrifamycin SV(1-).   It is also related to or classified as acetate ester .  It is also related to or classified as lactam . It is also related to or classified as macrocycle . It is also related to or classified as polyphenol, rifamycins, cyclic ketal.
The molecule <smiles>[H][C@]1(OC(=O)C2CC1C2)[C@@](C)(OC(C)=O)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)C=C1C=CC(=O)OC(C)(C)[C@]1([H])CC3</smiles> is A tetracyclic triterpenoid  isolated from Schisandra propinqua and Schisandra henryi. It has been shown to exhibit cytotoxic activity against Leukemia cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as lactone .  It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>C[S+](C)CCO</smiles> is A sulfonium compound that is mercaptoethanol bearing two S-methyl substituents. Its functional parent is mercaptoethanol. It is also related to or classified as primary alcohol . It is also related to or classified as organic cation, sulfonium compound.
The molecule <smiles>CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I</smiles> is a benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound and a benzenedicarboxamide.
The molecule <smiles>C[C@H]1\C=C\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O</smiles> is A phenolate anion obtained by deprotonation of the 5-hydroxy group of 27-O-demethylrifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
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)Cc1ccccc1</smiles> is tetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C(CC/C=C\\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)O)O)O)CCO</smiles> is a member of the class of leukotrienes that is 6-trans-leukotriene B4 bearing an additional hydroxy substituent at position 20. It is a leukotriene, a long-chain fatty acid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a 6-trans-leukotriene B4. It is a conjugate acid of a 20-hydroxy-6-trans-leukotriene B4(1-).
The molecule <smiles>CC(C)=CC\C=C(/C)C1Cc2cc(cc(CC=C(C)C)c2O1)C(O)=O</smiles> is A member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a prenyl group at position 7 and a 6-methylhepta-2,5-dien-2-yl group at position 2. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is also related to or classified as monocarboxylic acid, 1-benzofurans.
The molecule <smiles>CC(C(=O)C1=CC=CC=C1)NC</smiles> is an aromatic ketone that is propiophenone in which the hydrogen alpha- to the keto group has been replaced by a methylamino group. It is an aromatic ketone and a secondary amino compound.
The molecule <smiles>CCCC\C(Br)=C\C(O)=O</smiles> is A hept-2-enoic acid carrying a bromo- substituent at C-3. Its functional parent is (E)-hept-2-enoic acid. It is also related to or classified as 2-heptenoic acid . It is also related to or classified as bromo fatty acid, monounsaturated fatty acid.
The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is conjugate base of 15-dehydro-prostaglandin E2. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) that is the tetraanion of lactoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(C)=CCC[C@]1(C)Oc2c(CC=C(C)C)cc(cc2C[C@@H]1O)C(O)=O</smiles> is A member of the class of chromanes that is 3,4-dihydro-2H-chromene substituted by a carboxy group at position 6, a hydroxy group at position 3, a methyl and a 4-methylpent-3-en-1-yl group at position 2 and a prenyl group at position 8 (the 2S,3S stereoisomer). Isolated from in Myrsine seguinii, it exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of EC 4.4.1.11 (methionine gamma-lyase) inhibitor.   It is also related to or classified as secondary alcohol . It is also related to or classified as chromanes, monocarboxylic acid.
The molecule <smiles>C1=CC(=CN=C1)NC(=O)C2=CC(=CC(=C2)C(=O)NC3=CN=CC=C3)C(=O)NC4=CN=CC=C4</smiles> is a tricarboxylic acid triamide resulting from the formal condensation of the each carboxy group or benzene-1,3,5-tricarboxylic acid with the primary amino group of a molecule of 3-aminopyridine. It is a tricarboxylic acid triamide and a secondary carboxamide. It derives from a benzene-1,3,5-tricarboxylic acid.
The molecule <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38139. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.