The molecule <smiles>S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@](O)([C@@H](OC(=O)CC(C)C)C)[C@@H](C2)OC)C)[C@@H](O)[C@@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@H]1COC(=O)C)=C\C</smiles> <smiles>S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@](O)([C@@H](OC(=O)CC(C)C)C)[C@@H](C2)OC)C)[C@@H](O)[C@@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@H]1COC(=O)C)=C\C</smiles> is Paulomycin A2. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1C2CC3CC1CC(C2)C3</smiles> <smiles>C1C2CC3CC1CC(C2)C3</smiles> is adamantane. It is also related to or classified as polycyclic alkane  . It is also related to or classified as adamantanes .


The molecule <smiles>[H][C@]12C[C@@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1</smiles> <smiles>[H][C@]12C[C@@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1</smiles> is Scutebarbatine J(rel). It has the role of metabolite . It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>NC(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)CCOCCOCCOCCOCCOCCC(N)=O</smiles> <smiles>NC(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)CCOCCOCCOCCOCCOCCC(N)=O</smiles> is A furan having a nitro group at position 5 and a carboxamido group in turn  bearing a long-chain multifunctional N-alkyl group at position 2.  It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as polyether  . It is also related to or classified as furans , C-nitro compound .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-xylose.


The molecule <smiles>C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.Cl</smiles> is a hydrochloride obtained by combining strychnine with one molar equivalent of hydrogen chloride. It has a role as an avicide, a cholinergic antagonist, a glycine receptor antagonist, a rodenticide and a neurotransmitter agent. It is a hydrochloride and an organoammonium salt. It contains a strychnine(1+).


The molecule <smiles>COc1cc(OC)c(cc1OC)[C@@H]1[C@@H](C)C(C)=Cc2c(OC)cc(OC)c(OC)c12</smiles> <smiles>COc1cc(OC)c(cc1OC)[C@@H]1[C@@H](C)C(C)=Cc2c(OC)cc(OC)c(OC)c12</smiles> is A  neolignan  that consists of 1,2-dihydronaphthalene substituted by a 2,4,5-trimethoxyphenyl group at position 1 (the 1S,2R stereoisomer), methyl groups at positions 2 and 3, and methoxy groups at positions 5, 7 and 8 respectively. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as naphthalenes , neolignan , methoxybenzenes .


The molecule <smiles>[Pr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O</smiles> <smiles>[Pr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O</smiles> is A praseodymium molecular entity in which a praseodymium(3+) cation is associated with three acetate anions. Used as a heavy atom in protein crystallography experiments (multiple-wavelength anomalous dispersion, multiple isomorphous replacement). It is also related to or classified as praseodymium molecular entity , acetate salt .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-asparagine. It derives from a L-tyrosine and a L-asparagine.


The molecule <smiles>OCCC(O)=O</smiles> <smiles>OCCC(O)=O</smiles> is A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group. It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is propionic acid . It is a conjugate acid of 3-hydroxypropionate . It is also related to or classified as omega-hydroxy-short-chain fatty acid , 3-hydroxy monocarboxylic acid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC/C=C/C(=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 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA.


The molecule <smiles>[H][C@]12C[C@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1</smiles> <smiles>[H][C@]12C[C@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1</smiles> is Scutebarbatine I(rel). It has the role of metabolite . It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>[Na+].OS(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O</smiles> <smiles>[Na+].OS(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O</smiles> is an organic salt that is the monosodium 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>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (4R)-4-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (4R)-4-hydroxypentanoic acid. It is a conjugate acid of an ascr#9(1-).


The molecule <smiles>CC1=CCC[C@@H]2[C@@](C)([C@H]3CC4=C(O3)C(=O)OC4)[C@@](C)(O)[C@@H](O)[C@H](OC(=O)c3cccnc3)[C@@]12C</smiles> <smiles>CC1=CCC[C@@H]2[C@@](C)([C@H]3CC4=C(O3)C(=O)OC4)[C@@](C)(O)[C@@H](O)[C@H](OC(=O)c3cccnc3)[C@@]12C</smiles> is scutebarbatine H. It is also related to or classified as diterpene alkaloid , diterpene lactone .


The molecule <smiles>[NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O</smiles> <smiles>[NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O</smiles> is A citrate salt in which two of the three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has the role of buffer . It is also related to or classified as ammonium salt , citrate salt .


The molecule <smiles>CCCCCCCC(CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxydecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.


The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)CC(=O)OC</smiles> <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)CC(=O)OC</smiles> is 2-[(2R,4aS,12aS)-8-[[(3,5-difluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C</smiles> <smiles>CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C</smiles> is A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as diterpene alkaloid , pyridine alkaloid , oxaspiro compound , organic heterotetracyclic compound .


The molecule <smiles>[NH4+].[NH4+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH4+].[NH4+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is an organic salt that is the diammonium salt of L-(+)-tartaric acid. It is also related to or classified as ammonium salt .


The molecule <smiles>[C@@H]([C@H](C(=O)O)O)(C(=O)O)O</smiles> is a tartaric acid. It is a conjugate acid of a L-tartrate(1-). It is an enantiomer of a D-tartaric acid.


The molecule <smiles>OO</smiles> is an inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond. It has a role as an oxidising agent, a disinfectant, an explosive, an antimicrobial agent, a cofactor, a human xenobiotic metabolite, an apoptosis inducer, a GABA antagonist, a neurotoxin, a genotoxin, a biomarker, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, a bleaching agent and an emetic. It is an inorganic peroxide and a member of reactive oxygen species. It is a conjugate acid of a hydrogenperoxide(1-).


The molecule <smiles>CC(=O)O[C@H]1C[C@]2(COC(=O)C2)O[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@]3(C)[C@H](CCC=C3C)[C@@]12C</smiles> <smiles>CC(=O)O[C@H]1C[C@]2(COC(=O)C2)O[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@]3(C)[C@H](CCC=C3C)[C@@]12C</smiles> is A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite .     It is also related to or classified as acetate ester  . It is also related to or classified as diterpene alkaloid , pyridine alkaloid , oxaspiro compound , organic heterotetracyclic compound .


The molecule <smiles>C1C=COc2nccn12</smiles> <smiles>C1C=COc2nccn12</smiles> is A member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine. It is also related to or classified as imidazo[2,1-b][1,3]oxazines .


The molecule <smiles>C(C(=O)[O-])NCP(=O)(O)[O-]</smiles> is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups of glyphosate. It is a conjugate base of a glyphosate and a glyphosate(1-).


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-38104. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]1(O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2cccnc2)[C@]2(C)[C@H](CCC(=O)C2=C)[C@@]1(C)\C=C\C1=CC(=O)OC1</smiles> <smiles>C[C@]1(O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2cccnc2)[C@]2(C)[C@H](CCC(=O)C2=C)[C@@]1(C)\C=C\C1=CC(=O)OC1</smiles> is A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite .     It is also related to or classified as butenolide  . It is also related to or classified as diterpene alkaloid , pyridine alkaloid , benzoate ester , diterpene lactone .


The molecule <smiles>[O-][N+](=O)c1cn2CCCOc2n1</smiles> <smiles>[O-][N+](=O)c1cn2CCCOc2n1</smiles> is A member of the class of imidazo[2,1-b][1,3]oxazines in which the hydrogen at position 2 is substituted by a nitro group and in which the oxazine ring is fully saturated. It is also related to or classified as imidazo[2,1-b][1,3]oxazines , bicyclic nitroimidazole , C-nitro compound .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6</smiles> is a dihydroagarofuran sesquiterpenoid that is the 15-acetoxy derivative of orbiculin G. It is isolated from Microtropis japonica and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from an orbiculin G.


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O</smiles> is a steroid sulfate that is the 3-sulfate of androsterone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, a steroid sulfate and an androstanoid. It derives from an androsterone. It is a conjugate acid of an androsterone sulfate(1-). It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>[H][C@]12CC[C@H](O)C(=C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1</smiles> <smiles>[H][C@]12CC[C@H](O)C(=C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1</smiles> is A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent .    It is also related to or classified as butenolide  . It is also related to or classified as diterpene alkaloid , pyridine alkaloid , benzoate ester .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCC[C@@H](/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a 16-HETE(1-) that is the conjugate base of 16(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16(S)-HETE. It is an enantiomer of a 16(R)-HETE(1-).


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-38124. 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[C@](C)(O)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1</smiles> <smiles>[H][C@]12CC=C[C@](C)(O)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1</smiles> is A  diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite .     It is also related to or classified as butenolide  . It is also related to or classified as octahydronaphthalenes , diterpene alkaloid , pyridine alkaloid , benzoate ester .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-glucoside that is zeaxanthin in which both hydroxy groups have been converted to the corresponding glucosides. It is one of the most polar carotenoids found in nature (solubility in water is 800 ppm, compared with only 12.6 ppm for zeaxanthin itself). Its functional parent is zeaxanthin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as carotenoid  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is an oligosaccharide sulfate that is 2-acetamido-beta-D-glucopyanose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyransyl and 4-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate and an amino trisaccharide.


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(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A saturated fatty acyl-CoA(4-) that is palmitoyl-CoA in which the phosphate and diphosphate groups have been deprotonated to give the corresponding tetra-anion. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H]1O</smiles> is A disaccharide derivative that consists of hydroxytyrosol in which the alcoholic hydroxy group is glycosylated with a 3-O-beta-D-glucopyranosyl-D-glucopyranosyl residue. Isolated from Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is hydroxytyrosol . It is also related to or classified as catechols  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>C\C(CCCC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O</smiles> <smiles>C\C(CCCC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O</smiles> is A carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions.  It is 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 carotenol .


The molecule <smiles>COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O</smiles> is the monocarboxylic acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an oroxylin A 7-O-beta-D-glucuronide.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9R,10R)-9-[[cyclopropylmethyl(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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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 .


The molecule <smiles>CC(C)=CCCC(C)(O)C1Cc2cc(cc(CC=C(C)C)c2O1)C(O)=O</smiles> <smiles>CC(C)=CCCC(C)(O)C1Cc2cc(cc(CC=C(C)C)c2O1)C(O)=O</smiles> is A member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a 1',5'-dimethyl-1'-hydroxy-4'-hexenyl group at position 2 and a prenyl group at position 7. 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>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[S+](C)C)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[S+](C)C)OC(=O)CCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphosulfocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has the role of antigen . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphosulfocholine  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.


The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@H](O[C@@H]4[C@H]3OC(=O)C4)C)C(O)=CC(=C2)C5=CC(O)=C6C(=O)[C@@]78[C@@H]9OC(=O)C[C@H]9O[C@@H]([C@@]8(C(C6=C5)=O)O7)C</smiles> <smiles>O=C1C2=C(C(=O)C3=C1[C@@H](O[C@@H]4[C@H]3OC(=O)C4)C)C(O)=CC(=C2)C5=CC(O)=C6C(=O)[C@@]78[C@@H]9OC(=O)C[C@H]9O[C@@H]([C@@]8(C(C6=C5)=O)O7)C</smiles> is Crisamicin C. It is also related to or classified as lactone  . It is also related to or classified as lignan  .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc(cc(CC=C(C)C)c1O)C(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1cc(cc(CC=C(C)C)c1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a geranyl group at position 3 and a prenyl group at position 5. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of antineoplastic agent . 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 monohydroxybenzoic acid .


The molecule <smiles>Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1</smiles> <smiles>Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1</smiles> is an alpha-D-mannoside having 4-aminophenyl as the anomeric substituent. It is also related to or classified as alpha-D-mannoside  . It is also related to or classified as substituted aniline .


The molecule <smiles>CCCCC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a 14,15-EET in which the epoxy moiety has 14R,15S-configuration. It is a conjugate acid of a (14R,15S)-EET(1-). It is an enantiomer of a (14S,15R)-EET.


The molecule <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@]35OC[C@@]6(CCC(C)(C)C[C@@]36[H])[C@H](O)C[C@@]45C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@]35OC[C@@]6(CCC(C)(C)C[C@@]36[H])[C@H](O)C[C@@]45C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A triterpenoid saponin isolated from Myrsine australis and Ardisia japonica and has been shown to exhibit antineoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as bridged compound , triterpenoid saponin , tetrasaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre.  It is also related to or classified as glycoside  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aliphatic sulfide , disaccharide derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an amino trisaccharide in which two galactose residues, linked alpha(1->4), are linked beta(1->3) to an N-acetylgalactosamine residue. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>O=C1[C@](C=CCC1(C)C)(/C=C/C(=C\C(=O)O)/C)C</smiles> <smiles>O=C1[C@](C=CCC1(C)C)(/C=C/C(=C\C(=O)O)/C)C</smiles> is Botrytisic acid A. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[C@]1(CC(NC=O)=CC1=O)C=C</smiles> <smiles>O[C@]1(CC(NC=O)=CC1=O)C=C</smiles> is an alicyclic ketone which is 3-oxocyclopent-1-ene substituted by a formamido group at position 1 as well as vinyl and hydroxy groups at position 4. It is isolated from a marine derived fungus Myrothecium sp. and acts as an inhibitor of tyrosinase enzyme (EC 1.14.18.1). It has the role of metabolite . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as formamides , alicyclic ketone .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCCSCCC(N)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCCSCCC(N)=O</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre.   It is also related to or classified as glycoside  . It is also related to or classified as acetamides , aliphatic sulfide , trisaccharide derivative .


The molecule <smiles>C(C[C@@H](C(=O)O)N)CNO</smiles> is a member of the class of hydroxylamines that is L-ornithine in which one of the N(5)-amino hydrogens is replaced by a hydroxy group. It is a L-ornithine derivative, a member of hydroxylamines and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-hydroxy-L-ornithine zwitterion.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=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> <smiles>CCCCCCCC\C=C/CCCCCCCC(=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 octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of oleoyl-CoA. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as octadecenoyl-CoA(4-)  .


The molecule <smiles>C1=2C=3[C@@](N(CC1)C)(CC4=C(C3C(=C(C2)OC)O)C(=C(C=C4)OC)O)[H]</smiles> <smiles>C1=2C=3[C@@](N(CC1)C)(CC4=C(C3C(=C(C2)OC)O)C(=C(C=C4)OC)O)[H]</smiles> is an aporphine alkaloid that is aporphine which is substituted by hydroxy groups at positions 1 and 11, and by methoxy groups at positions 2 and 10 (the S enantiomer). It has the role of plant metabolite . It is also related to or classified as aporphine alkaloid , polyphenol , aromatic ether , organic heterotetracyclic compound , tertiary amino compound .


The molecule <smiles>NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre.  It is also related to or classified as glycoside  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aliphatic sulfide , trisaccharide derivative .


The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CC[NH2+][C@@H]5C4=C3CCC5</smiles> is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-tetrindole. It is an enantiomer of a (R)-tetrindole(1+).


The molecule <smiles>CCC(=O)OC1(CCN(C)CC1)C2=CC=CC=C2</smiles> <smiles>CCC(=O)OC1(CCN(C)CC1)C2=CC=CC=C2</smiles> is desmethylprodine. It has the role of opioid analgesic . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=COC(=C1)CO</smiles> is a furan bearing a hydroxymethyl substituent at the 2-position. It has a role as a Maillard reaction product. It is a primary alcohol and a member of furans.


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)(C)O[C@@](C\C=C(\C)C=O)(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C1=C2</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C)(C)O[C@@](C\C=C(\C)C=O)(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C1=C2</smiles> is an organic heterohexacyclic compound that is the major chromenoxanthone pigment present in Garcinia morella Desr.seed coat extract. It has the role of antineoplastic agent . It is also related to or classified as aldehyde  .  It is also related to or classified as phenols  . It is also related to or classified as polycyclic cage , cyclic ether , cyclic ketone , organic heterohexacyclic compound .


The molecule <smiles>CCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A glycoside that consists of ethyl N-acetyl-beta-D-glucosaminide having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl group attached at the 4-position. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O</smiles> is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying two additional hydroxy substituents at positions 4 and 5 as well as a phenyldiazenyl substituent at position 3. The disodium salt is the biological stain 'acid red 29'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthalenediols. It is a conjugate acid of a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-38144. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@@H](O)C3=C(C(=O)C(O)=C(C(C)C)C3=O)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12C[C@@H](O)C3=C(C(=O)C(O)=C(C(C)C)C3=O)[C@@]1(C)CCCC2(C)C</smiles> is an abietane diterpenoid that is abieta-8,12-diene substituted by hydroxy groups at positions 7 and 12 and oxo groups at positions 11 and 14 (the 7alpha stereoisomer) . It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent .   It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxyquinone , p-quinones , abietane diterpenoid .


The molecule <smiles>CCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside that consists of ethyl beta-D-galactoside having an alpha-D-galactosyl residue at the 4-position. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CCNC1=NC(=NC(=N1)OC)NC(C)(C)C</smiles> is a diamino-1,3,5-triazine that is N-tert-butyl-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine.


The molecule <smiles>ClC1=C(/C=C/C)[C@](O)(C(=O)OC)[C@@H]([C@@H]1O)Cl</smiles> <smiles>ClC1=C(/C=C/C)[C@](O)(C(=O)OC)[C@@H]([C@@H]1O)Cl</smiles> is 2-allyl-3,5-dichloro-1,4-dihydroxycyclopent-2-enoic acid methyl ester. It is also related to or classified as tertiary alcohol  .


The molecule <smiles>COC1=CC=C(C=C1)C[C@H]2CCN3C=C(COC[C@@H](NC2=O)C4=CC=CC=C4)N=N3</smiles> <smiles>COC1=CC=C(C=C1)C[C@H]2CCN3C=C(COC[C@@H](NC2=O)C4=CC=CC=C4)N=N3</smiles> is (4S,7S)-4-[(4-methoxyphenyl)methyl]-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(O)C=C(OC)C(=C(C1CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3</smiles> <smiles>C=1(O)C=C(OC)C(=C(C1CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3</smiles> is A member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by hydroxy groups at positions 2 and 4, an o-hydroxybenzyl group at position 3, and a methoxy group at position 6. A cytotoxic natural product found  particularly in Uvaria acuminata and Uvaria chamae. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as polyketide  . It is also related to or classified as resorcinol  . It is also related to or classified as aromatic ether , dihydrochalcones .


The molecule <smiles>CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A methyl glycoside that consists of methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 4-position. Its functional parent is alpha-D-galactose . It is also related to or classified as methyl glycoside , disaccharide derivative .


The molecule <smiles>CC1=NN(N=N1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C</smiles> is a pivaloyloxymethyl ester, a member of cephams, an oxime O-ether, a member of tetrazoles and a member of 1,3-thiazoles.


The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A biflavonoid that is obtained by oxidative coupling of two molecules of  apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-6 of the chromene ring. Isolated from Thuja orientalis and Rhus succedanea it exhibits antioxidant, cytotoxic and anti-hepatitis B activity. It has the role of antioxidant . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-HBV agent . It is also related to or classified as hydroxyflavone , ring assembly , biflavonoid .


The molecule <smiles>Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1</smiles> <smiles>Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1</smiles> is an S-glycosyl compound that consists of 4-aminothiophenol having a beta-lactosyl moiety attached to the sulfur via a thioglycosidic bond. Its functional parent is beta-lactose . It is also related to or classified as S-glycosyl compound .


The molecule <smiles>CC1=C(C(=CC2=C1OC(=O)C3=C(C(=C(C(=C3O2)C=O)O)Cl)C)O)CC=C(C)C</smiles> is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a chloro group at position 2, hydroxy groups at position 3 and 7, methyl group at positions 1 and 9, a prenyl group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense it exhibits cytotoxic activity. It has a role as an antimalarial and an antineoplastic agent. It is an aldehyde, a member of depsidones, an organic heterotricyclic compound, a polyphenol and an organochlorine compound.


The molecule <smiles>C(CCCCCCCC)CCC[C@@H](C(=O)O)O</smiles> <smiles>C(CCCCCCCC)CCC[C@@H](C(=O)O)O</smiles> is A 2-hydroxymyristic acid having 2S-configuration. It is a conjugate acid of (2S)-2-hydroxytetradecanoate . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  . It is also related to or classified as 2-hydroxymyristic acid  .


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)[C@@](C)(CC)OC(C)=O)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)[C@@](C)(CC)OC(C)=O)C(=O)O2</smiles> is A quassinoid isolated from Quassia amara and Leitneria floridana and has been shown to exhibit antitumour activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as delta-lactone  .     It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as triol , bridged compound , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>[Cl-].[Cl-].[Cl-].[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]</smiles> <smiles>[Cl-].[Cl-].[Cl-].[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]</smiles> is A cobalt coordination entity consisting of a hexaamminecobalt(III) cation in association with three chloride anions as counterions. It is also related to or classified as cobalt coordination entity .


The molecule <smiles>C[C@@H]([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)O</smiles> is the 1-O-phospho derivative of L-fuculose. It derives from a L-fuculose. It is a conjugate acid of a L-fuculose 1-phosphate(2-).


The molecule <smiles>OC(=O)c1cccs1</smiles> <smiles>OC(=O)c1cccs1</smiles> is A thiophenecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of thiophene-2-carboxylate . It is also related to or classified as thiophenecarboxylic acid .


The molecule <smiles>CCCNC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> <smiles>CCCNC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> is (2S,3R)-6-[cyclohexyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1ccc2OC[C@H]([C@H](OS([O-])(=O)=O)c2c1)c1cc(\C=C\C(O)=O)cc(OC)c1O</smiles> <smiles>COc1ccc2OC[C@H]([C@H](OS([O-])(=O)=O)c2c1)c1cc(\C=C\C(O)=O)cc(OC)c1O</smiles> is an  organosulfonate oxoanion that is the conjugate base of torvanol A hydrogen sulfate. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\CCCC(=O)O)O</smiles> is a HETE having a (9S)-hydroxy group and (5Z)-, (7E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,7,11,14-tetraenoic acid.


The molecule <smiles>CC(C)=CCNc1ncnc2[nH]cnc12</smiles> <smiles>CC(C)=CCNc1ncnc2[nH]cnc12</smiles> is A 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group. It has the role of cytokinin . It is also related to or classified as 6-isopentenylaminopurine .


The molecule <smiles>CCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a propylglucosinolate.


The molecule <smiles>N12[C@@]([H])([C@](C1=O)([H])[C@@H](OS(O)(=O)=O)C)CC(=C2C(O)=O)S/C=C/NC(C)=O</smiles> <smiles>N12[C@@]([H])([C@](C1=O)([H])[C@@H](OS(O)(=O)=O)C)CC(=C2C(O)=O)S/C=C/NC(C)=O</smiles> is A member of the class of carbapenems that is (5R,6R)-3-{[(E)-2-aminoethenyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid in which the free hydroxy and amino groups are carrying sulfo and acetyl substituents respectively. It has the role of bacterial metabolite .  It is also related to or classified as organosulfonic acid  . It is also related to or classified as carbapenems  . It is also related to or classified as acetamides .


The molecule <smiles>[Na+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>[Na+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is the organic sodium and potassium salt of L-tartaric acid (mol ratio 1:1:1). It has the role of laxative . It is also related to or classified as potassium salt , organic sodium salt .


The molecule <smiles>C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O</smiles> is a 1,3-thiazole that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,5-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of 1,3-thiazoles, a nitrile, a difluorobenzene, a tertiary alcohol, a triazole antifungal drug and a conazole antifungal drug.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O</smiles> is A branched-chain saturated fatty acid consisting of hexadecanoic acid carrying methyl substituents at positions 3, 7, 11 and 15. Its functional parent is hexadecanoic acid . It is a conjugate acid of phytanate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc2c(=O)[nH]1</smiles> is the dicarboxylic acid dianion formed from folic acid by loss of a proton from each of the two carboxy groups in the glutamic acid moiety. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as folates .


The molecule <smiles>C1[C@H](O)C[C@@]2([C@@](C1)(C)[C@]3(CC[C@@]4(C)[C@@]([C@]35[C@H](C2)O5)(CC[C@@H]4C6=CC(=O)OC6)O)[H])[H]</smiles> <smiles>C1[C@H](O)C[C@@]2([C@@](C1)(C)[C@]3(CC[C@@]4(C)[C@@]([C@]35[C@H](C2)O5)(CC[C@@H]4C6=CC(=O)OC6)O)[H])[H]</smiles> is A member of the class of  cardenolides that is 7,8-epoxycard-20(22)-enolide substituted by hydroxy groups at positions 3 and 14 (the 3beta,5beta,7beta stereoisomer). It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as 3beta-hydroxy steroid  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as epoxy steroid , 14beta-hydroxy steroid , cardenolides .


The molecule <smiles>[K+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>[K+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is the potassium salt of L-tartaric acid. It is also related to or classified as potassium salt .


The molecule <smiles>COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)cc(OC)c1O</smiles> <smiles>COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)cc(OC)c1O</smiles> is tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C1=C([O-])C(=O)c2ccccc2C1=O)C1=C([O-])C(=O)c2ccccc2C1=O</smiles> <smiles>CC(C1=C([O-])C(=O)c2ccccc2C1=O)C1=C([O-])C(=O)c2ccccc2C1=O</smiles> is an enolate anion that is the dianion obtained by the deprotonation of the enol groups of impatienol. It is also related to or classified as enolate  .


The molecule <smiles>[Na+].[Na+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>[Na+].[Na+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is the organic sodium salt that is the disodium salt of L-tartaric acid. It has the role of food emulsifier . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 4, 6, 3' and 4' respectively. It has a role as a plant metabolite. It derives from an aurone. It is a conjugate acid of an aureusidin-6-olate.


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> <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-38147. 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@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](C)[C@@H](C)[C@]21[H]</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](C)[C@@H](C)[C@]21[H]</smiles> is A triterpene resulting from the migration of a methyl group in ring E of the oleanane precursor. It is a stereoisomer of the triterpene ursane (18alpha,19alpha,20beta-ursane). It is also related to or classified as triterpene  .


The molecule <smiles>COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre.  It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as aliphatic sulfide , carbohydrate acid ester , disaccharide derivative .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (+)-catechin.


The molecule <smiles>CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additonal hydroxy group at position 4' and a prenyl group at position 3'. Isolated from seeds of Psoralea corylifolia, it exhibits inhibitory activity against DNA polymerase and platelet aggregation. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor . It has the role of antineoplastic agent . It has the role of platelet aggregation inhibitor . It has the role of plant metabolite . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre.  It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as aliphatic sulfide , carbohydrate acid ester , trisaccharide derivative .


The molecule <smiles>CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2</smiles> is an aminoquinoline that consists of quinoline in which the hydrogen at position 2 is substituted by a 4-methylpiperazin-1-yl group. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a serotonergic agonist. It is a N-alkylpiperazine, a N-arylpiperazine and an aminoquinoline.


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)c1cccs1</smiles> <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)c1cccs1</smiles> is an acyl-CoA(4-) that is the tetraanion of thiophene-2-carbonyl-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)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is the N(6)-dimethylallyl derivative of adenosine 5'-monophosphate. It is a conjugate acid of N(6)-(dimethylallyl)adenosine 5'-phosphate(2-) . It is also related to or classified as N(6)-dimethylallyladenosine 5'-monophosphate .


The molecule <smiles>[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O</smiles> <smiles>[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O</smiles> is A organosulfate oxoanion obtained by the deprotonation of the sulfo group of holothurin A4 acid. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at the 4-position. It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CC(C)N(C)S(=O)(=O)NC(=O)C1=CC(=C(C=C1Cl)F)N2C(=O)C=C(N(C2=O)C)C(F)(F)F</smiles> is a member of the class of sulfamides that is sulfamide in which one of the amino groups has been substituted by a methyl group an an isopropyl group, while the other has been substituted by a 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoyl group. An important BASF herbicide, not registered in Europe but sold in USA, Canada and several other countries to control weeds in a wide range of food crops. Often mixed with other products such as glyphosate. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a member of monochlorobenzenes, a member of monofluorobenzenes and a member of sulfamides. It derives from a uracil.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9S,10R)-9-[[cyclopropylmethyl(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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O</smiles> <smiles>[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O</smiles> is an  organosulfate oxoanion obtained by the deprotonation of the sulfo group of  holothurin A3 acid. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. Its functional parent is alpha-D-glucose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCC3=CC=C(C=C3)O</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.


The molecule <smiles>CSCCCCCCCCC(C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position. It derives from a hexahomomethionine. It is a conjugate acid of a N,N-dihydroxyhexahomomethioninate.


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)CCO</smiles> <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)CCO</smiles> is 3-hydroxypropanoyl-CoA. It has the role of mouse metabolite . Its functional parent is propionyl-CoA . Its functional parent is 3-hydroxypropionic acid . It is a conjugate acid of 3-hydroxypropanoyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  .


The molecule <smiles>COc1cc2[nH]c3c(C)[nH+]ccc3c2cc1Br</smiles> <smiles>COc1cc2[nH]c3c(C)[nH+]ccc3c2cc1Br</smiles> is an organic cation that is the conjugate acid of 6-bromoharmine. It is a conjugate acid of 6-bromoharmine . It is also related to or classified as organic cation .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A glycodihydroceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It has the role of epitope . Its functional parent is alpha-D-galactose . It is also related to or classified as glycodihydroceramide  .


The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O</smiles> is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi it differs from gibberellin A1 in the absence of OH groups at C-2 and C-7 (gibbane numberings). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A9(1-).


The molecule <smiles>O=C1N2C(C(=O)OC(/C(=C/C(C(O)C)C)/C)CC=C(C(O)C(CC(C=C(C(CC(CC(C(C(CC3OC(C1=O)(O)C(CC3)C)O)C)O)O)O)C)C)C)CC)CCC2</smiles> <smiles>O=C1N2C(C(=O)OC(/C(=C/C(C(O)C)C)/C)CC=C(C(O)C(CC(C=C(C(CC(CC(C(C(CC3OC(C1=O)(O)C(CC3)C)O)C)O)O)O)C)C)C)CC)CCC2</smiles> is 3-normeridamycin. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CC[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CC[C@H](C)C(C)C</smiles> is A steroid sulfate oxoanion that is the conjugate base of halistanol sulfonic acid G. It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an 4-deoxy-alpha-D-xylo-hexopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It is also related to or classified as glycophytoceramide .


The molecule <smiles>C([C@@H]([C@H]([C@@H](C(=O)O)O)O)O)O</smiles> is a xylonic acid. It is a conjugate acid of a L-xylonate. It is an enantiomer of a D-xylonic acid.


The molecule <smiles>CCC(CC)(CC(=O)Nc1cccc(\C=C\c2nc(cs2)C2CCC2)c1)C(O)=O</smiles> <smiles>CCC(CC)(CC(=O)Nc1cccc(\C=C\c2nc(cs2)C2CCC2)c1)C(O)=O</smiles> is 2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma. It has the role of anti-arrhythmia drug . It has the role of leukotriene antagonist . It has the role of anti-asthmatic drug . It is also related to or classified as carboxylic acid  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>O=C1C2=C(OC)C3=C(C4=C(O)C(=C(CN)C=C4CC3)C(=O)O)C(=C2C(=O)C=5C1=C(O)C(=C(O)C5)C)O</smiles> <smiles>O=C1C2=C(OC)C3=C(C4=C(O)C(=C(CN)C=C4CC3)C(=O)O)C(=C2C(=O)C=5C1=C(O)C(=C(O)C5)C)O</smiles> is Akazamicin. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCC(C)C(C)(C)CC</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCC(C)C(C)(C)CC</smiles> is A steroid sulfate oxoanion that is the conjugate base of halistanol sulfonic acid F. It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>O.O.[Mg++].[O-]C=O.[O-]C=O</smiles> <smiles>O.O.[Mg++].[O-]C=O.[O-]C=O</smiles> is the magnesium salt of formic acid, which exists in the solid state as a dihydrate. Its functional parent is formic acid . It is also related to or classified as magnesium salt , hydrate .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCC[C@H](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)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA.


The molecule <smiles>OC1CC2C(C3C(C4C(C5C(N6C(C5C)CCC(C6)C)C4)(CC3)C)CC2)(CC1)C</smiles> <smiles>OC1CC2C(C3C(C4C(C5C(N6C(C5C)CCC(C6)C)C4)(CC3)C)CC2)(CC1)C</smiles> is 3-Epidemissidine. It is also related to or classified as alkaloid  . It is also related to or classified as steroid  . It is also related to or classified as organic heteropolycyclic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a branched amino tetrasaccharide comprising beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCC(C)(O)C(O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCCC(C)(O)C(O)CC(O)=O</smiles> is A dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 4 and a methyl substituent at position 4. Its functional parent is hexadecanoic acid . It is also related to or classified as long-chain fatty acid  .   It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as branched-chain fatty acid , dihydroxy monocarboxylic acid .


The molecule <smiles>[Na+].[O-][N+]([O-])=O</smiles> <smiles>[Na+].[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of sodium. It has the role of fertilizer . It is also related to or classified as inorganic sodium salt , inorganic nitrate salt .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=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 multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopristanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 3-oxopristanoyl-CoA.


The molecule <smiles>CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is an N(6')-acetylkanamycin derived from kanamycin B. Its functional parent is kanamycin B . It is also related to or classified as N(6')-acetylkanamycin .


The molecule <smiles>C1=CC=C2C=NC=CC2=C1</smiles> is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a mancude organic heterobicyclic parent, an azaarene, an ortho-fused heteroarene and a member of isoquinolines.


The molecule <smiles>C[C@@]\\1([C@@H](/C/2=C/C3=N/C(=C\\C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C1\\N2)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/[C@H]([C@]3(C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O</smiles> is the second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework. It has a role as an Escherichia coli metabolite. It is a precorrin and a member of isobacteriochlorins. It is a conjugate acid of a precorrin-2(7-).


The molecule <smiles>C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=C)C)O)O</smiles> is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene bearing additional 1beta- and 3alpha-hydroxy substituents. It has a role as a metabolite. It derives from a (+)-5-epi-aristolochene.


The molecule <smiles>OC(=O)C1(O)Oc2ccccc2C=C1</smiles> <smiles>OC(=O)C1(O)Oc2ccccc2C=C1</smiles> is A chromenemonocarboxylic acid that consists of chromene bearing carboxy and hydroxy substituents at the 2-position. It is a conjugate acid of 2-hydroxychromene-2-carboxylate . It is also related to or classified as chromenol , chromenemonocarboxylic acid .


The molecule <smiles>CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of indometacin with the hydroxy group of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate. Used (as its dimaleate salt) to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral administration, it is metabolised to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a lipoxygenase inhibitor, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic and a prodrug. It is a N-acylindole, an aromatic ether, a carboxylic ester, a N-alkylpiperazine, a member of benzamides and a member of monochlorobenzenes. It derives from an indometacin and a proglumide.


The molecule <smiles>C1C=2C=3C(NC2[C@]4(N5[C@@]1([C@]([C@](C4)(/C(/C5)=C(\C)/[H])[H])(C=O)C(OC)=O)[H])[H])=CC=CC3</smiles> <smiles>C1C=2C=3C(NC2[C@]4(N5[C@@]1([C@]([C@](C4)(/C(/C5)=C(\C)/[H])[H])(C=O)C(OC)=O)[H])[H])=CC=CC3</smiles> is polyneuridine aldehyde. Its functional parent is sarpagine . It is also related to or classified as aldehyde  . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , alkaloid ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.


The molecule <smiles>C([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O)O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the free phosphate OH group of 1-(sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(sn-glycero-3-phospho)-1D-myo-inositol.


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CCC)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CCC)C(=C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of 12-ethyl-8-propyl-3-vinylbacteriochlorophyllide d, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and docosanoyl respectively. It derives from a cis-vaccenic acid and a docosanoic acid.


The molecule <smiles>S1[C@@]2(CC(=O)N[C@@H](C=3SC=C(N3)C=C(C=CC(C[C@@H]1[C@](O)(C)CC2)=C)CCC)C)CC(=O)O</smiles> <smiles>S1[C@@]2(CC(=O)N[C@@H](C=3SC=C(N3)C=C(C=CC(C[C@@H]1[C@](O)(C)CC2)=C)CCC)C)CC(=O)O</smiles> is Weishanmycin A1. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>OC=1C(=C(CCCCCCC/C=C\CCCCCCCC)C=CC1)C(O)=O</smiles> <smiles>OC=1C(=C(CCCCCCC/C=C\CCCCCCCC)C=CC1)C(O)=O</smiles> is 6-((Z)-pentadec-8-en-1-yl)salicylic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)OC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)OC</smiles> is N-[(5R,6R,9R)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC</smiles> is a trialkyl phosphate in which the alkyl group specified is 2-butoxyethyl. It has a role as an environmental contaminant and a flame retardant.


The molecule <smiles>O=C(OC)C=1C2=C(C=CC=C2)N(C1)C(C=C)(C)C</smiles> <smiles>O=C(OC)C=1C2=C(C=CC=C2)N(C1)C(C=C)(C)C</smiles> is 1H-indole-3-carboxylic acid, 1-(1,1-dimethyl-2-propenyl) methyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C[C@H](CCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (13R)-13-hydroxymyristic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (13R)-13-hydroxymyristic acid.


The molecule <smiles>C1CC(C(=O)NC1)N</smiles> is a delta-lactam that is 2-piperidone substituted at position 3 by an amino group. It has a role as a human metabolite. It is a member of piperidones, a primary amino compound and a delta-lactam.