The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)C(O)=C(O)C(O)=C2</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)C(O)=C(O)C(O)=C2</smiles> is Quercetagetin 3-methyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CC=C(CCC(C=CC1(O)C)C(C)C)C</smiles> <smiles>C1CC=C(CCC(C=CC1(O)C)C(C)C)C</smiles> is A germacrane sesquiterpenoid that is germacrene D in which the exocyclic double bond has undergone formal addition of water to afford the corresponding tertiary alcohol. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as alicyclic compound , germacrane sesquiterpenoid , olefinic compound .


The molecule <smiles>FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)C(F)(F)C1(F)F</smiles> <smiles>FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)C(F)(F)C1(F)F</smiles> is perfluoro-N-(4-methylcyclohexyl)piperidine. It has the role of blood substitute . Its functional parent is N-cyclohexylpiperidine . It is also related to or classified as organofluorine compound  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O)N</smiles> is an ADP-glycero-D-manno-heptose having L-glycero-configuration at the 6-position of the heptose portion. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an ADP-L-glycero-D-manno-heptose(2-).


The molecule <smiles>[H+].[O-]C(=O)c1cccnc1C([O-])=O</smiles> <smiles>[H+].[O-]C(=O)c1cccnc1C([O-])=O</smiles> is A carboxypyridinecarboxylate that is the conjugate base of quinolinic acid. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of quinolinate(2-) .  It is also related to or classified as carboxypyridinecarboxylate  . It is also related to or classified as quinolinate .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC([O-])=O</smiles> <smiles>[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC([O-])=O</smiles> is conjugate base of prostaglandin I2. It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C([O-])=O)CCCNC(=[NH2+])N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)[NH3+])N</smiles> <smiles>C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C([O-])=O)CCCNC(=[NH2+])N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)[NH3+])N</smiles> is A peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of bradykinin; major species at pH 7.3. It is a conjugate acid of bradykinin . It is also related to or classified as peptide cation .


The molecule <smiles>OC(=O)CNC(=O)C1=NC=C(C=C1O)C1=CC(=NO1)C1=CC(Cl)=CC=C1</smiles> <smiles>OC(=O)CNC(=O)C1=NC=C(C=C1O)C1=CC(=NO1)C1=CC(Cl)=CC=C1</smiles> is A member of the class of isoxazoles that is 1,2-oxazole substituted by 3-chlorophenyl and 6-[(carboxymethyl)carbamoyl]-5-hydroxypyridin-3-yl groups at positions 3 and 5, respectively. It is a potent inhibitor of factor inhibiting HIF (FIH) and a potential treatment for obesity. It has the role of anti-obesity agent . It is also related to or classified as secondary carboxamide  .    It is also related to or classified as isoxazoles  . It is also related to or classified as monocarboxylic acid , pyridinecarboxamide , monohydroxypyridine , monochlorobenzenes .


The molecule <smiles>O(C1=C(OC)C=C(OC(=O)C)C=C1OC)C</smiles> <smiles>O(C1=C(OC)C=C(OC(=O)C)C=C1OC)C</smiles> is 3,4,5-Trimethoxyphenyl acetate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C</smiles> is a sterol 3beta-D-glucoside in which the parent sterol is 16,17-didehydropregnenolone. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 20-oxo steroid. It derives from a 16,17-didehydropregnenolone.


The molecule <smiles>O(P(=O)(OC[C@H](CO)O)[O-])C[C@H](OC(CCCCCCCCCCC(CC)C)=O)COC(CCCCCCCCCCCCC(CC)C)=O</smiles> <smiles>O(P(=O)(OC[C@H](CO)O)[O-])C[C@H](OC(CCCCCCCCCCC(CC)C)=O)COC(CCCCCCCCCCCCC(CC)C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as 14-methyl-hexadecanoyl and 12-methyl-tetradecanoyl respectively. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>C1(=CC(=CC(=C1)OC)C)OC</smiles> <smiles>C1(=CC(=CC(=C1)OC)C)OC</smiles> is A member of the class of toluenes that is toluene in which the hydrogens at positions 3 and 5 have been replaced by methoxy groups. It is the major scent compound of many rose varieties. It has the role of fragrance . It has the role of plant metabolite . It is also related to or classified as toluenes , methoxybenzenes .


The molecule <smiles>Oc1ccc(Br)cc1Cl</smiles> <smiles>Oc1ccc(Br)cc1Cl</smiles> is A halophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by chlorine and bromine, respectively. It is also related to or classified as organobromine compound  . It is also related to or classified as halophenol  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>C=1(C[C@@]2([C@H](C(CC2)=C(C)C)CCC1)C)C</smiles> <smiles>C=1(C[C@@]2([C@H](C(CC2)=C(C)C)CCC1)C)C</smiles> is sesquiterpene from T. versicolor. It is also related to or classified as organic molecular entity .


The molecule <smiles>CNCCC1=CNC2=C1C=C(C=C2)OC</smiles> is a tryptamine derivative hahing a methoxy group at position 5 of the indole portion and a methyl substituent on the side-chain nitrogen. It derives from a serotonin.


The molecule <smiles>C[Cd]C</smiles> <smiles>C[Cd]C</smiles> is an organocadmium compound that is cadmium substituted by two methyl groups. It has the role of NMR chemical shift reference compound . It is also related to or classified as organocadmium compound .


The molecule <smiles>OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> <smiles>OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is 4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z-octacosaoctaenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=CN=C2)N)O)O)COP(=O)(O)O</smiles> <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=CN=C2)N)O)O)COP(=O)(O)O</smiles> is A 1-(phosphoribosyl)imidazole that is 5-aminoimidazole in which the proton at position 1 has been replaced by a 5-phospho-beta-D-ribofuranosyl group. It has the role of bacterial metabolite . It is a conjugate acid of 5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium . It is also related to or classified as aminoimidazole , 1-(phosphoribosyl)imidazole .


The molecule <smiles>S(=O)(=O)(NC1=NOC(=C1)CO)C2=CC=C(N)C=C2</smiles> <smiles>S(=O)(=O)(NC1=NOC(=C1)CO)C2=CC=C(N)C=C2</smiles> is 5-Hydroxysulfamethoxazole.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>C(CCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O</smiles> <smiles>C(CCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O</smiles> is A differentiation-inducing factor that is pentaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has the role of signalling molecule . It has the role of eukaryotic metabolite . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monomethoxybenzene , resorcinols , differentiation-inducing factor .


The molecule <smiles>CC(=O)O.C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N.O.O.O</smiles> is the trihydrate of the acetic acid salt of desmopressin. An antidiuretic, it increases urine concentration and decreases urine production, and is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It contains a desmopressin acetate (anhydrous).


The molecule <smiles>O1C[C@]([C@H](C1=O)O)(O)CO</smiles> <smiles>O1C[C@]([C@H](C1=O)O)(O)CO</smiles> is D-apionolactone. Its functional parent is D-apiofuranose . It is also related to or classified as gamma-lactone  .


The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1</smiles> <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1</smiles> is A flavonoid oxoanion that is the conjugate base of hesperetin arising from selective deprtotonation of the 7-hydroxy group. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=[NH2+])[C@@H]1O</smiles> <smiles>NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=[NH2+])[C@@H]1O</smiles> is A guanidinium ion obtained by protonation of both guanidino groups of streptidine; major species at pH 7.3. It is a conjugate acid of streptidine . It is also related to or classified as guanidinium ion  .


The molecule <smiles>CC1=CC(=O)C(C1(C)C)CC(=O)O</smiles> is a 4-oxo monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl group. It is a 4-oxo monocarboxylic acid and a cyclic ketone. It derives from an acetic acid. It is a conjugate acid of a (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate.


The molecule <smiles>CC(O)=CC(O)=O</smiles> <smiles>CC(O)=CC(O)=O</smiles> is 3-hydroxybut-2-enoic acid. It is also related to or classified as 3-hydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O(C1=CC=C(COC=O)C=C1)C</smiles> <smiles>O(C1=CC=C(COC=O)C=C1)C</smiles> is 4-Methoxybenzyl formate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[C@@H]1([C@@](OC(C(O)=O)=C[C@@H]1O)([C@@H]([C@@H](CNC(CCCC(=O)O)=O)O)O)[H])NC(C)=O</smiles> <smiles>[C@@H]1([C@@](OC(C(O)=O)=C[C@@H]1O)([C@@H]([C@@H](CNC(CCCC(=O)O)=O)O)O)[H])NC(C)=O</smiles> is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2 and in which the 9-hydroxy group is substituted by a glutaramido group. It has the role of hapten . It is also related to or classified as secondary carboxamide  . It is also related to or classified as N-acetylneuraminic acids , acetamides .


The molecule <smiles>S1C(C1)CCCC#N</smiles> <smiles>S1C(C1)CCCC#N</smiles> is Thiiranebutanenitrile. It is also related to or classified as saturated organic heteromonocyclic parent , organosulfur heterocyclic compound .


The molecule <smiles>C(N)(=O)[C@@H](O)C1=CC=CC=C1</smiles> <smiles>C(N)(=O)[C@@H](O)C1=CC=CC=C1</smiles> is A mandelamide in which the stereocentre at position 2 has S-configuration. It is also related to or classified as mandelamide  .


The molecule <smiles>C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is an N-alkylpiperazine that consists of piperazine bearing 2-(benzhydryloxy)ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It is a N-alkylpiperazine, an ether and a tertiary amino compound. It is a conjugate base of a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+).


The molecule <smiles>C1CCC2CCCCC2C1</smiles> <smiles>C1CCC2CCCCC2C1</smiles> is an ortho-fused bicyclic hydrocarbon that is the decahydro- derivative of naphthalene. It has the role of solvent . It is also related to or classified as ortho-fused bicyclic hydrocarbon .


The molecule <smiles>O1C[C@]([C@H](C1O)O)(O)CO</smiles> <smiles>O1C[C@]([C@H](C1O)O)(O)CO</smiles> is the furanose form of D-apiose. It is also related to or classified as carbohydrate  .


The molecule <smiles>O1C(C(=O)NCC)=CC=C1</smiles> <smiles>O1C(C(=O)NCC)=CC=C1</smiles> is N-ethyl-2-Furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CO)CO)OO</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of 15(S)-HPETE with the 2-hydroxy group of glycerol. It is a 2-monoglyceride and a lipid hydroperoxide. It derives from a 15(S)-HPETE.


The molecule <smiles>CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1</smiles> <smiles>CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1</smiles> is pyraclofos. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organochlorine insecticide , organothiophosphate insecticide , pyrazoles , organosulfur compound , organic thiophosphate , monochlorobenzenes .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CCC2=O</smiles> is A 4-hydroxy steroid that is estrone substituted by a hydroxy group at position 4. It has the role of estrogen . It has the role of carcinogenic agent . It has the role of human urinary metabolite . Its functional parent is estrone . It is also related to or classified as phenolic steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as catechols  . It is also related to or classified as 4-hydroxy steroid , 3-hydroxy steroid .


The molecule <smiles>OC(=O)CCC#CCC#CCC#CCC#CCCCCCCCC</smiles> <smiles>OC(=O)CCC#CCC#CCC#CCC#CCCCCCCCC</smiles> is 4,7,10,13-Docosatetraynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C=1(C=C(C(=C(C1)I)OC=2C=CC(=CC2)O)I)CCC(O)=O</smiles> <smiles>C=1(C=C(C(=C(C1)I)OC=2C=CC(=CC2)O)I)CCC(O)=O</smiles> is A monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)propanoic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxyphenyl group. An ionotropic analogue of L-thyroxine.  It is also related to or classified as phenols  .  It is also related to or classified as organoiodine compound  . It is also related to or classified as monocarboxylic acid , aromatic ether .


The molecule <smiles>C=1(C=CC(=CC1S(C)(=O)=O)C(F)(F)F)C(C(C(C2CC2)=O)C#N)=O</smiles> <smiles>C=1(C=CC(=CC1S(C)(=O)=O)C(F)(F)F)C(C(C(C2CC2)=O)C#N)=O</smiles> is A beta-diketone and nitrile resulting from the the degradation of the isoxazole ring of isoxaflutole. The active herbicide of the proherbicide isoxaflutole. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as sulfone  . It is also related to or classified as cyclopropanes , beta-diketone , aromatic ketone , (trifluoromethyl)benzenes .


The molecule <smiles>O1C(C1C(O)C=2C=3N(C4=C(C(=O)C3C(O)=CC2OC)C=CC(OC)=C4OC)C)(C)C</smiles> <smiles>O1C(C1C(O)C=2C=3N(C4=C(C(=O)C3C(O)=CC2OC)C=CC(OC)=C4OC)C)(C)C</smiles> is 4-[(3,3-Dimethyloxiran-2-yl)(hydroxy)methyl]-1-hydroxy-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-alanine.


The molecule <smiles>C[NH2+]CCCC(=O)c1ccc(O)nc1O</smiles> <smiles>C[NH2+]CCCC(=O)c1ccc(O)nc1O</smiles> is an organic cation that is the conjugate acid of 2,6-dihydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. Its functional parent is pseudooxynicotinium(1+) . It is a conjugate acid of 2,6-dihydroxypseudooxynicotine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(C)C[C@@H]([NH3+])C(O)=O</smiles> <smiles>CC(C)C[C@@H]([NH3+])C(O)=O</smiles> is the D-enantiomer of leucinium. It has the role of Saccharomyces cerevisiae metabolite . It has the role of bacterial metabolite . It is a conjugate acid of D-leucine . It is also related to or classified as leucinium  .


The molecule <smiles>OC(=O)CCCCCC#CCC#CCC#CCC#CCCCCC</smiles> <smiles>OC(=O)CCCCCC#CCC#CCC#CCC#CCCCCC</smiles> is 7,10,13,16-Docosatetraynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CS(C=1C=C(C=CC1C(C=2C=NOC2C3CC3)=O)C(F)(F)F)(=O)=O</smiles> <smiles>CS(C=1C=C(C=CC1C(C=2C=NOC2C3CC3)=O)C(F)(F)F)(=O)=O</smiles> is A member of the class of isoxazoles that is 1,2-oxazole substituted by a 2-(methanesulfonyl)-4-(trifluoromethyl)benzoyl group and a cyclopropyl group at positions 4 and 5, respectively. It is a 4-hydroxyphenylpyruvate dioxygenase inhibitor which is used as a herbicide for weed control in maize and sugarcane. It has the role of proherbicide . It has the role of agrochemical . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It is also related to or classified as sulfone  .  It is also related to or classified as isoxazoles  . It is also related to or classified as cyclopropanes , aromatic ketone , (trifluoromethyl)benzenes .


The molecule <smiles>C/C/1=C\\C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C[C@]4([C@@H](O4)C[C@@H]1OC(=O)C)C)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide and a macrocycle.


The molecule <smiles>O(C1=CC=2N(C=3C(C(=O)C2C(O)=C1)=CC=CC3)C)C</smiles> <smiles>O(C1=CC=2N(C=3C(C(=O)C2C(O)=C1)=CC=CC3)C)C</smiles> is 1-Hydroxy-3-methoxy-10-methylacridone. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A serine derivative that is L-serine having a 3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl moiety attached to the side-chain oxygen. It is also related to or classified as O-glycosyl-L-serine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>O[C@@H]1[C@@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1[C@@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is the conjugate base of (+)-epitaxifolin arising from selective deprotonation of the 7-OH group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C([C@H](CCCC[NH3+])[NH3+])(=O)OC[C@@H](COP(OC[C@H](OC(CCCCCCCCCCC(CC)C)=O)COC(CCCCCCCCCCCCC(CC)C)=O)(=O)[O-])O</smiles> <smiles>C([C@H](CCCC[NH3+])[NH3+])(=O)OC[C@@H](COP(OC[C@H](OC(CCCCCCCCCCC(CC)C)=O)COC(CCCCCCCCCCCCC(CC)C)=O)(=O)[O-])O</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-1'-(3'-O-L-lysyl)-sn-glycerol(1+) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as 14-methyl-hexadecanoyl and 12-methyl-tetradecanoyl respectively. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-1'-(3'-O-L-lysyl)-sn-glycerol(1+)  .


The molecule <smiles>C[C@@H](C=O)C([O-])=O</smiles> <smiles>C[C@@H](C=O)C([O-])=O</smiles> is 2-Methyl-3-oxopropanoate with S configuration at the chiral centre. It is also related to or classified as 2-methyl-3-oxopropanoate  .


The molecule <smiles>O(C(=O)CCCC1=CC=CC=C1)C</smiles> <smiles>O(C(=O)CCCC1=CC=CC=C1)C</smiles> is Methyl 4-phenylbutanoate. It is also related to or classified as fatty acid methyl ester  .


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]([C@H](O[C@@H]2O)CO)O)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an amino tetrasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->3), (1->3) and (1->2). It is a glucosamine oligosaccharide and an amino tetrasaccharide.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)OS([O-])(=O)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)OS([O-])(=O)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)[H])C</smiles> is taurochenodeoxycholate 3-sulfate. It is also related to or classified as bile acid anion , steroid sulfate oxoanion .


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OCC=C(C)C)C2)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(OCC=C(C)C)C2)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3</smiles> is 5,4'-Dihydroxy-3,6,3'-trimethoxy-7-prenyloxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=CCC[NH2+]CCCC[NH2+]CCC=O</smiles> <smiles>O=CCC[NH2+]CCCC[NH2+]CCC=O</smiles> is major microspecies at pH 7.3. Its functional parent is spermine(4+) . It is a conjugate acid of Spermine dialdehyde . It is also related to or classified as aldehyde  .


The molecule <smiles>[4He]</smiles> <smiles>[4He]</smiles> is the stable isotope of helium with relative atomic mass 4.002603. The most abundant (99.99 atom percent) isotope of naturally occurring helium. It is also related to or classified as helium atom  .


The molecule <smiles>CC(C=O)C([O-])=O</smiles> <smiles>CC(C=O)C([O-])=O</smiles> is the conjugate base of 2-methyl-3-oxopropanoic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as 3-oxo monocarboxylic acid anion  .


The molecule <smiles>CNCCCC(=O)c1cccnc1</smiles> <smiles>CNCCCC(=O)c1cccnc1</smiles> is an aminoacylpyridine that is pyridine substituted at position 3 by a 4-(methylamino)butanoyl group. It is also related to or classified as pyridine alkaloid , aminoacylpyridine .


The molecule <smiles>C1C2=C(C=CC(=C2)O)OC1=O</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5. It has a role as an antifungal agent and a fungal metabolite. It is a member of 1-benzofurans and an aromatic alcohol.


The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O</smiles> <smiles>CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. Commonly known as Lewis x trisaccharide or Le(x). It has the role of epitope . It is also related to or classified as alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is A taxifolin that has (2S,3R)-configuration. It has the role of metabolite . It is a conjugate acid of (+)-epitaxifolin(1-) . It is also related to or classified as taxifolin  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that is 2'-deoxycytidine 5'-diphosphate (CDP) substituted by a hydroxymethyl group at position 5. It derives from a CDP.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a hexahydroxyflavanone that is the 2,3-dihydro derivative of myricetin. It is a hexahydroxyflavanone, a 3',5'-dihydroxyflavanone, a secondary alpha-hydroxy ketone, a member of 4'-hydroxyflavanones and a member of dihydroflavonols. It derives from a myricetin.


The molecule <smiles>[C@H](C([O-])=O)(C=O)C</smiles> <smiles>[C@H](C([O-])=O)(C=O)C</smiles> is 2-methyl-3-oxopropanoate with R configuration at the chiral centre; major microspecies at pH 7.3. It is also related to or classified as 2-methyl-3-oxopropanoate  .


The molecule <smiles>C#[O+]</smiles> <smiles>C#[O+]</smiles> is conjugate acid of carbon monoxide arising from protonation of the carbon; major species at pH 7.3. It is a conjugate acid of carbon monoxide . It is also related to or classified as organic cation .


The molecule <smiles>N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O</smiles> <smiles>N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O</smiles> is A L-alpha-amino acid anion obtained by deprotonation of S-adenosyl-L-homocysteine. It has the role of fundamental metabolite . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)O)O</smiles> is an RNA fragment comprised of two guanosine, two adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-C-C-C.


The molecule <smiles>FC(F)OC(F)C(F)(F)F</smiles> <smiles>FC(F)OC(F)C(F)(F)F</smiles> is desflurane. It has the role of inhalation anaesthetic . Its functional parent is methoxyethane . It is also related to or classified as organofluorine compound  .


The molecule <smiles>OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> <smiles>OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is A gluconic acid having L-configuration. It is also related to or classified as gluconic acid .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> is Cerotic acid(d3). It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as deuterated fatty acid .


The molecule <smiles>OC(=O)C(NC)(C)C</smiles> <smiles>OC(=O)C(NC)(C)C</smiles> is A non-proteinogenic alpha-amino acid that is isobutyric acid in which the alpha-hydrogen has been replaced by a methylamino group. It has the role of human urinary metabolite . Its functional parent is isobutyric acid . It is also related to or classified as alanine derivative , secondary amino compound , non-proteinogenic alpha-amino acid .


The molecule <smiles>OCCCCCC(O)=O</smiles> <smiles>OCCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position. It has the role of bacterial xenobiotic metabolite . Its functional parent is hexanoic acid . It is a conjugate acid of 6-hydroxyhexanoate . It is also related to or classified as omega-hydroxy-medium-chain fatty acid  . It is also related to or classified as 6-hydroxy monocarboxylic acid , straight-chain fatty acid .


The molecule <smiles>C[C@@H](CO)C([O-])=O</smiles> <smiles>C[C@@H](CO)C([O-])=O</smiles> is the hydroxy fatty acid anion that is formed by loss of a proton from the carboxy group of (S)-3-hydroxyisobutyric acid. It is also related to or classified as hydroxy fatty acid anion .


The molecule <smiles>O(C=1C(OC)=CC=CC1)C(=O)CC2=CC=CC=C2</smiles> <smiles>O(C=1C(OC)=CC=CC1)C(=O)CC2=CC=CC=C2</smiles> is Guaicyl phenylacetate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N</smiles> is the bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a neuroprotective agent.


The molecule <smiles>C=1N(C(N=C(C1C)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)O)(=O)O</smiles> <smiles>C=1N(C(N=C(C1C)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)O)(=O)O</smiles> is A TDP-sugar having alpha-D-glucose as the sugar component. It is a conjugate acid of TDP-alpha-D-glucose(2-) . It is also related to or classified as TDP-sugar .


The molecule <smiles>C=1(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)C=CC(=C(C1)OC)NC(C)=O</smiles> <smiles>C=1(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)C=CC(=C(C1)OC)NC(C)=O</smiles> is A beta-D-glucosiduronic acid that is 2-methoxyacetaminophen in which the phenolic hydrogen is replaced by a beta-D-glucuronosyl group. It has the role of drug metabolite . Its functional parent is paracetamol . It is a conjugate acid of 2-methoxyacetaminophen glucuronide(1-) . It is also related to or classified as beta-D-glucosiduronic acid , acetamides , monomethoxybenzene .


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(CCC(CCCCCC)O)=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(CCC(CCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C(\[C@H]([C@]1([C@H](/C=C/CCC[C@H](C)O)C[C@@H](C1)O)[H])O)=C/C(=O)O</smiles> <smiles>C(\[C@H]([C@]1([C@H](/C=C/CCC[C@H](C)O)C[C@@H](C1)O)[H])O)=C/C(=O)O</smiles> is A semisynthetic derivative obtained by alkaline hydrolysis of the macrocyclic lactone ring of brefeldin A. Its functional parent is brefeldin A . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as triol , alicyclic compound , 4-hydroxy monocarboxylic acid , semisynthetic derivative , alpha,beta-unsaturated monocarboxylic acid .


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(CCC(OP([O-])([O-])=O)CC)=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(CCC(OP([O-])([O-])=O)CC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>N([O])(S(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+]</smiles> <smiles>N([O])(S(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+]</smiles> is potassium nitrosodisulfonate. Its functional parent is organosulfonate oxoanion . It is also related to or classified as potassium salt , aminoxyls .


The molecule <smiles>[C@H](C([O-])=O)(CO)C</smiles> <smiles>[C@H](C([O-])=O)(CO)C</smiles> is the anion formed by loss of a proton from the carboxy group of (R)-3-hydroxyisobutyric acid; major microspecies at pH 7.3. It is also related to or classified as 3-hydroxyisobutyrate  .


The molecule <smiles>CC(C)OC(=O)C=C(C)O</smiles> <smiles>CC(C)OC(=O)C=C(C)O</smiles> is an isopropyl ester resulting from the formal condensation of the carboxy group of 3-hydroxybut-2-enoic acid with isopropanol. Its functional parent is propan-2-ol . Its functional parent is 3-hydroxybut-2-enoic acid . It is also related to or classified as isopropyl ester  .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)N</smiles> is anthraquinone carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has a role as a dye. It is a conjugate acid of a Reactive Blue 5(3-).


The molecule <smiles>S(CC(C)C(O)=O)CC(N)C(O)=O</smiles> <smiles>S(CC(C)C(O)=O)CC(N)C(O)=O</smiles> is (2R,2'S)-Isobuteine. It is also related to or classified as organic sulfide  . It is also related to or classified as cysteine derivative , dicarboxylic acid .


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)[C@@H]([C@@H](CO)O)O)O)O</smiles> is a linear trisaccharide consisting of alpha-KDN, beta-D-galactose and D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope.


The molecule <smiles>NC1=NC2=NC=C(N=C2C(=O)N1)[C@@H](O)[C@H](O)CO</smiles> <smiles>NC1=NC2=NC=C(N=C2C(=O)N1)[C@@H](O)[C@H](O)CO</smiles> is A neopterin that has 1R,2R-configuration. It has the role of eukaryotic metabolite . It is also related to or classified as neopterin  .


The molecule <smiles>[C@H]1(OP(=O)([O-])O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)[NH3+])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> <smiles>[C@H]1(OP(=O)([O-])O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)[NH3+])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is A beta-L-Ara4N-lipid A(2-) that is obtained from E. coli. Its functional parent is lipid A(4-) (E. coli) . It is also related to or classified as beta-L-Ara4N-lipid A(2-)  .


The molecule <smiles>C(=C\CO)(\CCC=C(C)C)/C</smiles> <smiles>C(=C\CO)(\CCC=C(C)C)/C</smiles> is the (2Z)-stereoisomer of 3,7-dimethylocta-2,6-dien-1-ol. It has been isolated from the essential oils from plants like lemon grass. It has the role of volatile oil component . It has the role of fragrance . It has the role of plant metabolite . It is also related to or classified as 3,7-dimethylocta-2,6-dien-1-ol  .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C=C(C2=O)C(=O)[O-]</smiles> is a dioxo monocarboxylic acid anion that is the conjugate base of 1,4-naphthoquinone-2-carboxylic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1,4-naphthoquinone-2-carboxylic acid.


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1c(O)c(O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1c(O)c(O)ccc21</smiles> is A 4-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 4. It has the role of metabolite . Its functional parent is 17beta-estradiol . It is also related to or classified as 4-hydroxy steroid .


The molecule <smiles>[He+]</smiles> <smiles>[He+]</smiles> is helium(.1+). It is also related to or classified as monoatomic helium , inorganic radical cation .


The molecule <smiles>[C@H]1(OP(=O)(O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)N)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> <smiles>[C@H]1(OP(=O)(O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)N)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is A beta-L-Ara4N-lipid A that is isolated from E. coli. It has the role of Escherichia coli metabolite . Its functional parent is lipid A (E. coli) . It is a conjugate acid of beta-L-Ara4N-lipid A(2-) (E. coli) . It is also related to or classified as beta-L-Ara4N-lipid A  . It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#15. It derives from an oscr#15. It is a conjugate acid of an oscr#15-CoA(4-).


The molecule <smiles>OC(=O)CCCC#CCC#CCC#CCC#CCCCCCCC</smiles> <smiles>OC(=O)CCCC#CCC#CCC#CCC#CCCCCCCC</smiles> is 5,8,11,14-Docosatetraynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C(=C\COC(C)=O)(\CCC=C(C)C)/C</smiles> <smiles>C(=C\COC(C)=O)(\CCC=C(C)C)/C</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of nerol with the carboxy group of acetic acid. It has the role of volatile oil component . It has the role of fragrance . It has the role of plant metabolite . Its functional parent is nerol .  It is also related to or classified as acetate ester  . It is also related to or classified as monoterpenoid , olefinic compound .


The molecule <smiles>[H][C@]12CCC(C)=C[C@@](CC[C@H]1C)(C(C)C)[C@@H]2O</smiles> <smiles>[H][C@]12CCC(C)=C[C@@](CC[C@H]1C)(C(C)C)[C@@H]2O</smiles> is koidzumiol. It has the role of plant metabolite . It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>C(CC=O)CC(C(=O)O)N</smiles> is an alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group. It is a tautomer of an allysine zwitterion.


The molecule <smiles>O=CC(CCCCCCCCC)C</smiles> <smiles>O=CC(CCCCCCCCC)C</smiles> is 2-methyl-Undecanal. It is also related to or classified as saturated fatty aldehyde  . It is also related to or classified as 2-methyl-branched fatty aldehyde  .


The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)=O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)=O)[H])C</smiles> is an oxo-5beta-cholanic acid that is ursodeoxycholic acid carrying an additional oxo substituent at position 12. Its functional parent is ursodeoxycholic acid . It is a conjugate acid of 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate .  It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as oxo-5beta-cholanic acid , 12-oxo steroid .


The molecule <smiles>S1C(NC(SC1C)C)C</smiles> <smiles>S1C(NC(SC1C)C)C</smiles> is Thialdine. It is also related to or classified as organic heteromonocyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>O(C(=O)C(C)C)C1=CC=C(C=C1)C</smiles> <smiles>O(C(=O)C(C)C)C1=CC=C(C=C1)C</smiles> is p-Tolyl isobutyrate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C(CCN)C[C@@H](CC(=O)O)N</smiles> is a diamino acid that is heptanoic acid substituted by amino groups at positions 3 and 7 respectively (the 3S stereoisomer). It is a beta-amino acid and a diamino acid. It derives from a heptanoic acid.


The molecule <smiles>[C@H]1(OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> <smiles>[C@H]1(OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is A lipid A(4-) obtained by deprotonation of the four phosphate OH groups of the lipid A obtained from E. coli; major species at pH 7.3. It is also related to or classified as a lipid A(4-)  . It is also related to or classified as lipid A(4-)  .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)[O-])O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of an alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA.


The molecule <smiles>CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl</smiles> <smiles>CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl</smiles> is an organic thiophosphate that is the 2,4-dichlorophenyl ester of O-ethyl S-propyl dithiophosphoric acid. It has the role of insecticide . It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 2,4-dichlorophenol . It is also related to or classified as dichlorobenzene  . It is also related to or classified as organosulfur compound , organic thiophosphate .


The molecule <smiles>O(C(C1=CC=CC=C1)C)C(=O)CC</smiles> <smiles>O(C(C1=CC=CC=C1)C)C(=O)CC</smiles> is 1-Phenylethyl propanoate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C1=C(C=[N+](C=C1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O</smiles> is a pyridine nucleotide having 3-carboxy-5-(sulfanylcarbonyl)pyridine as the nucleobase. It is a pyridine nucleotide, a nucleoside 5'-monophosphate and a monothiocarboxylic acid. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide(3-).


The molecule <smiles>O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O</smiles> is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 1 and 3 of ()-quinic acid with two molecules of trans-caffeic acid. It has the role of plant metabolite . Its functional parent is trans-caffeic acid . Its functional parent is (-)-quinic acid . It is a conjugate acid of 1,3-dicaffeoylquinate .  It is also related to or classified as alkyl caffeate ester  . It is also related to or classified as quinic acid .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of cholic acid 7-sulfate; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)=O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)=O)[H])C</smiles> is an oxo-5beta-cholanic acid in which two oxo substituents are located at positions 3 and 12 together with a hydroxy substituent at position 7beta. It is a conjugate acid of 7beta-hydroxy-3,12-dioxo-5beta-cholanate . It is also related to or classified as 3-oxo-5beta-steroid  .  It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as oxo-5beta-cholanic acid , 12-oxo steroid .


The molecule <smiles>CNC(=N)NCCC[C@H](N)C([O-])=O</smiles> <smiles>CNC(=N)NCCC[C@H](N)C([O-])=O</smiles> is A L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N(omega)-methyl-L-arginine. It is also related to or classified as L-alpha-amino acid anion  .


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(CCC(OP([O-])([O-])=O)CCCCCC)=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(CCC(OP([O-])([O-])=O)CCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>[C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> <smiles>[C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is the glycolipid moiety of the lipopolysaccharide produced by E. coli. It has the role of Escherichia coli metabolite . It is a conjugate acid of lipid A(4-) (E. coli) . It is also related to or classified as lipid A  . It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CC(=O)OC)NC(=O)OCC1=CC=CC=C1</smiles> is a tetrapeptide consisting of Fmoc-L-aspartic acid 4-methyl ester, methyl L-alpha-glutamic acid 5-methyl ester, L-valine and the fluoromethyl ketone derived from the 1-carboxy group of L-aspartic acid 4-methyl ester coupled in sequence. It is a specific, irreversible caspase-3 inhibitor that also shows potent inhibition of caspase-6, caspase-7, caspase-8, and caspase-10. It has a role as an apoptosis inhibitor, an EC 3.4.22.56 (caspase-3) inhibitor and a neuroprotective agent.


The molecule <smiles>C(C/C=C/COC(C)=O)C</smiles> <smiles>C(C/C=C/COC(C)=O)C</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of (E)-hex-2-en-1-ol with the carboxy group of acetic acid. It has the role of flavouring agent . It has the role of plant metabolite . Its functional parent is (E)-hex-2-en-1-ol . It is also related to or classified as acetate ester  . It is also related to or classified as olefinic compound .


The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is perfluorotripropylamine. It has the role of blood substitute . Its functional parent is tripropylamine . It is also related to or classified as organofluorine compound  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by removal of two protons from the phosphate group of adenosine 2'-phosphate; major species at pH 7.3. It is also related to or classified as ribonucleoside 2'-monophosphate(2-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2]</smiles> is a dithiocarbamate salt that is the zinc salt of dibutyldithiocarbamic acid. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a dibutyldithiocarbamate and a zinc(2+). It derives from a dibutyldithiocarbamic acid.


The molecule <smiles>[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O</smiles> is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has the role of gastrointestinal drug . It is a conjugate acid of 3,7,12-trioxo-5beta-cholan-24-oate . It is also related to or classified as 3-oxo-5beta-steroid  .  It is also related to or classified as 7-oxo steroid  . It is also related to or classified as oxo-5beta-cholanic acid , 12-oxo steroid .


The molecule <smiles>OC(C(CO)(C)C)C(=O)NCCC(=O)N</smiles> <smiles>OC(C(CO)(C)C)C(=O)NCCC(=O)N</smiles> is Pantothenamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C(OCC1C)(CC(OCC)=O)C</smiles> <smiles>O1C(OCC1C)(CC(OCC)=O)C</smiles> is cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C=1C(=CC(=C(C1O)O)O)CC2CCC(O2)=O</smiles> <smiles>C=1C(=CC(=C(C1O)O)O)CC2CCC(O2)=O</smiles> is A butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3,4,5-trihydroxyphenyl group. It has the role of human urinary metabolite . Its functional parent is gamma-valerolactone . It is also related to or classified as benzenetriol , butan-4-olide .


The molecule <smiles>O(C(=O)C(NC(OCC#C)=O)C)CC#C</smiles> <smiles>O(C(=O)C(NC(OCC#C)=O)C)CC#C</smiles> is D-Alanine, N-propargyloxycarbonyl-, propargyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F</smiles> is an acyclic carboxylic anhydride that is perfluorinated butyric anhydride. It is used as a derivatising reagent for gas chromatographic analyses. It has a role as a chromatographic reagent. It is an organofluorine compound and an acyclic carboxylic anhydride. It derives from a butyric acid.


The molecule <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of protochlorophyllide, arising from deprotonation of the carboxy group. It is a conjugate acid of protochlorophyllide(2-) . 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>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C</smiles> is A bile acid that is 5beta-cholan-24-oic acid bearing three hydroxy substituents at positions 3alpha, 7beta and 12alpha. It has the role of EC 1.1.1.159 (7alpha-hydroxysteroid dehydrogenase) inhibitor . It has the role of human urinary metabolite . It is a conjugate acid of ursocholate .    It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as C24-steroid , trihydroxy-5beta-cholanic acid , bile acid , 12alpha-hydroxy steroid .


The molecule <smiles>OS(=O)(=O)Nc1ccccc1</smiles> <smiles>OS(=O)(=O)Nc1ccccc1</smiles> is A sulfamic acid having a phenyl group attached to nitrogen. Its functional parent is aniline . It is a conjugate acid of benzenamine sulfate(1-) . It is also related to or classified as sulfamic acids .


The molecule <smiles>S(C(=S)NCC1(O)C=2C(NC1=O)=CC=CC2)C</smiles> <smiles>S(C(=S)NCC1(O)C=2C(NC1=O)=CC=CC2)C</smiles> is (-)-Dioxibrassinin. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[3He++]</smiles> <smiles>[3He++]</smiles> is nucleus of the (3)He atom. It is also related to or classified as atomic nucleus  . It is also related to or classified as helium(2+)  .


The molecule <smiles>C(C=1C=C(C(=CC1)O)OS(O)(=O)=O)C2CCC(O2)=O</smiles> <smiles>C(C=1C=C(C(=CC1)O)OS(O)(=O)=O)C2CCC(O2)=O</smiles> is A butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3-sulfooxy-4-hydroxyphenyl group. It has the role of human urinary metabolite . Its functional parent is gamma-valerolactone .  It is also related to or classified as phenols  . It is also related to or classified as butan-4-olide , aryl sulfate .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3[C@H]1CO[C@H](C3)C</smiles> <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3[C@H]1CO[C@H](C3)C</smiles> is Ulosporin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a methyl glycoside comprising methyl beta-D-glucoside having an beta-D-galactosyl residue at the 4-position. It is a methyl glycoside and a disaccharide derivative. It derives from a beta-lactose.


The molecule <smiles>S(OC(CCC)C)(OCCCC(C)C)=O</smiles> <smiles>S(OC(CCC)C)(OCCCC(C)C)=O</smiles> is Sulfurous acid, isohexyl 2-pentyl ester. It is also related to or classified as organooxygen compound .


The molecule <smiles>O=C(O)C(CC(=O)O)OC(=O)C=CC1=CC=C(C=C1)O</smiles> <smiles>O=C(O)C(CC(=O)O)OC(=O)C=CC1=CC=C(C=C1)O</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the hydroxy group of  malic acid. It has the role of human urinary metabolite . Its functional parent is 4-coumaric acid . Its functional parent is malic acid . It is also related to or classified as carboxylic ester  . It is also related to or classified as phenols  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O</smiles> is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-13-methyltetradecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite, an antineoplastic agent and a platelet aggregation inhibitor. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.


The molecule <smiles>O([C@H]1C(O)C(O)[C@H](OC1)OC2C(OC3=C(C2)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O([C@H]1C(O)C(O)[C@H](OC1)OC2C(OC3=C(C2)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is 3,5,7,3',4'-Pentahydroxy-6-methoxyflavan 3-O-[glucopyranosyl-(4->1)-alpha-D-xylopyranoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC1=CC=C(C=C1)/C=C/C=C/C(O)=O</smiles> <smiles>OC1=CC=C(C=C1)/C=C/C=C/C(O)=O</smiles> is Avenalumic acid. It is a conjugate acid of avenalumate . It is also related to or classified as styrenes .


The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is luteolin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl entity attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a luteolin.


The molecule <smiles>c1cn(cn1)[C@@H](c1ccccc1)c1ccc(cc1)-c1ccccc1</smiles> <smiles>c1cn(cn1)[C@@H](c1ccccc1)c1ccc(cc1)-c1ccccc1</smiles> is A 1-[biphenyl-4-yl(phenyl)methyl]imidazole that is the S-enantiomer of bifonazole. It is also related to or classified as 1-[biphenyl-4-yl(phenyl)methyl]imidazole  .


The molecule <smiles>[H]C(=O)CCCNC(N)=[NH2+]</smiles> <smiles>[H]C(=O)CCCNC(N)=[NH2+]</smiles> is conjugate acid of 4-guanidinobutanal; major species at pH 7.3. It is a conjugate acid of 4-guanidinobutanal . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)O)[H])C</smiles> is A bile acid glycine conjugate that is glycodeoxycholic acid carrying an additional oxo substituent at position 7. Its functional parent is glycodeoxycholic acid . It is a conjugate acid of 7-oxoglycodeoxycholate .  It is also related to or classified as 3alpha-hydroxy steroid  .  It is also related to or classified as 7-oxo steroid  . It is also related to or classified as bile acid glycine conjugate , 12alpha-hydroxy steroid .


The molecule <smiles>[F+]</smiles> <smiles>[F+]</smiles> is fluorine(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as monoatomic fluorine .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+]</smiles> is a phosphatidylserine 34:1 that is the conjugate base of 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine.


The molecule <smiles>CS(=O)(=O)C1=C(N2N(C[C@H](NC(=O)C(=N/OCC=C)\c3csc(N)n3)C2=O)C1)C(O)=O</smiles> <smiles>CS(=O)(=O)C1=C(N2N(C[C@H](NC(=O)C(=N/OCC=C)\c3csc(N)n3)C2=O)C1)C(O)=O</smiles> is A pyrazolopyrazole that is 6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-3-carboxylic acid which has been substituted at positions 2, 5 and 6 by methylsulfonyl, oxo, and amino groups, respectively, and in which the amino group has been condensed with the carboxy group of (2-amino-1,3-thiazol-4-yl)(oxo)acetic acid, the oxo group of which has been converted to the corresponding oxime O-allyl ether. It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as sulfone  . It is also related to or classified as oxime O-ether  . It is also related to or classified as amino acid , 1,3-thiazoles , pyrazolopyrazole .


The molecule <smiles>C1(=C(C=C(N)C=C1Cl)Cl)NC=2NCC[NH+]2</smiles> <smiles>C1(=C(C=C(N)C=C1Cl)Cl)NC=2NCC[NH+]2</smiles> is A guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of apraclonidine . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C1=CC(=CC=C1CC#N)O</smiles> is a hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4. It has a role as a plant metabolite.


The molecule <smiles>C(CC(=C(CO)[H])[H])C</smiles> <smiles>C(CC(=C(CO)[H])[H])C</smiles> is A primary allylic alcohol that is 2-hexene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has the role of plant metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as alkenyl alcohol .


The molecule <smiles>[C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H]([C@H]([NH3+])C(=O)[O-])O)(O1)[H])O)O</smiles> <smiles>[C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H]([C@H]([NH3+])C(=O)[O-])O)(O1)[H])O)O</smiles> is major microspecies at pH 7.3. Its functional parent is uridine . Its functional parent is glycine zwitterion . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA.


The molecule <smiles>NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> <smiles>NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> is N(2)-succinyl-L-ornithine. It has the role of Escherichia coli metabolite . It is a conjugate acid of N(2)-succinyl-L-ornithinate(1-) . It is also related to or classified as N2-acyl-L-ornithine .


The molecule <smiles>O(C(=O)C(C)C)C=1C(=CC=CC1)C</smiles> <smiles>O(C(=O)C(C)C)C=1C(=CC=CC1)C</smiles> is 2-Methylphenyl 2-methylpropanoate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)O)[H])C</smiles> is A bile acid taurine conjugate derived from 7-oxodeoxycholic acid. Its functional parent is taurodeoxycholic acid . It is a conjugate acid of 7-oxotaurodeoxycholate .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as 3alpha-hydroxy steroid  .  It is also related to or classified as 7-oxo steroid  . It is also related to or classified as bile acid taurine conjugate , 12alpha-hydroxy steroid .


The molecule <smiles>CCCCC(O)CC</smiles> <smiles>CCCCC(O)CC</smiles> is A secondary alcohol that is heptane substituted by a hydroxy group at position 3. It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as heptanol .


The molecule <smiles>CCCCC\C=C/[C@@H](OO)\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/[C@@H](OO)\C=C/CCCCCCCC([O-])=O</smiles> is an octadecanoid anion that is the conjugate base of (11R)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as HPODE(1-) .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)[O-])N=C(NC2=O)N</smiles> is a 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic GMP by removal of a proton from the cyclic phosphate group. It is a conjugate base of a 2',3'-cyclic GMP.


The molecule <smiles>CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1</smiles> <smiles>CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1</smiles> is 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication. It has the role of uricosuric drug . Its functional parent is 2,6-dibromophenol . It is also related to or classified as 1-benzofurans , aromatic ketone .


The molecule <smiles>C(C/C=C/CO)C</smiles> <smiles>C(C/C=C/CO)C</smiles> is A hex-2-en-1-ol that has (E)-configuration. It is also related to or classified as 2-hexen-1-ol  .


The molecule <smiles>COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)/C=C/CO</smiles> is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a guaiacyl lignin, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol.


The molecule <smiles>O(C=1C=C(CC(=O)C(O)=O)C(O)=CC1O)C</smiles> <smiles>O(C=1C=C(CC(=O)C(O)=O)C(O)=CC1O)C</smiles> is 3-(2,4-dihydroxy-5-methoxyphenyl)-2-oxopropanoic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the dianion obtained by the deprotonation of the both the carboxy groups of L-glutamic acid. It is also related to or classified as glutamate(2-)  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)[H])C</smiles> is A bile acid glycine conjugate that is glycolithocholic acid carrying an additional oxo substituent at postion 7. Its functional parent is glycolithocholic acid . It is a conjugate acid of 7-oxoglycolithocholate .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>O(CCCCC)C(=O)C=1OC=CC1</smiles> <smiles>O(CCCCC)C(=O)C=1OC=CC1</smiles> is Amyl 2-furoate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C[NH+]1CCC[C@H]1C2=CN=CC=C2</smiles> is the conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a (S)-nicotine. It is an enantiomer of a (R)-nicotinium(1+).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(OC)C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(OC)C2)CO</smiles> is Asebotin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=C\[C@@H](/C=C\CCCCC)OO)\CCCCCCCC(=O)O</smiles> <smiles>C(=C\[C@@H](/C=C\CCCCC)OO)\CCCCCCCC(=O)O</smiles> is A linoleic acid hydroperoxide in which the hydroperoxy substituent is located at position 11R. It is a conjugate acid of (11R)-11-hydroperoxylinoleate . It is also related to or classified as linoleic acid hydroperoxide .


The molecule <smiles>CC1C(=O)C=C2C1(C)C=CCC2(C)C</smiles> <smiles>CC1C(=O)C=C2C1(C)C=CCC2(C)C</smiles> is A member of the class of indenes that is 2,4,5,7a-tetrahydro-1H-indene substituted by methyl groups at positions 1, 4, 4 and 7a and by an oxo group at position 2. It has the role of flavouring agent . It is also related to or classified as indene  .  It is also related to or classified as enone  . It is also related to or classified as cyclic ketone .


The molecule <smiles>CN\C(NCc1ccccc1)=N/C</smiles> <smiles>CN\C(NCc1ccccc1)=N/C</smiles> is bethanidine. It has the role of antihypertensive agent . It has the role of adrenergic antagonist . It is also related to or classified as guanidines .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#27-CoA; major species at pH 7.3. It is a conjugate base of an oscr#27-CoA.


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)C1=CCCCC1</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)C1=CCCCC1</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O</smiles> is A member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is cholic acid . It is a conjugate acid of hyodeoxycholate .   It is also related to or classified as 6alpha,20xi-murideoxycholic acid  . It is also related to or classified as C24-steroid , bile acid , 5beta-cholanic acids .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])[H])C</smiles> is A steroid sulfate oxoanion that is the conjugate base of pregnenolone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as pregnane conjugate , steroid sulfate oxoanion .


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(CC(CCC)O)=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(CC(CCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O</smiles> is a disaccharide derivative that is isovitexin attached to a 4-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-alpha-L-arabinopyranosyl residue at position 2 via a glycosidic linkage. It has a role as a metabolite. It is a trihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a disaccharide derivative. It derives from an isovitexin and a trans-sinapic acid.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C=2C(O)=CC(O)=C(O)C2)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C=2C(O)=CC(O)=C(O)C2)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[(2E)-3-(2,4,5-trihydroxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>O1[C@@H]([C@H]1/C=C/C(=O)[C@@]2(O)[C@@H](O)[C@@H](NC2=O)CO)CCCCCCCCC</smiles> <smiles>O1[C@@H]([C@H]1/C=C/C(=O)[C@@]2(O)[C@@H](O)[C@@H](NC2=O)CO)CCCCCCCCC</smiles> is Pramanicin. It is also related to or classified as enone  . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>OC(=O)CCCCC(O)=O</smiles> <smiles>OC(=O)CCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane. It has the role of food acidity regulator . It has the role of human xenobiotic metabolite . It is a conjugate acid of adipate(1-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic 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)C1C(O)CCCC1=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)C1C(O)CCCC1=O</smiles> is A 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-)  .


The molecule <smiles>CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-])O)O.[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the tetrasodium salt of cangrelor. Used as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It contains a cangrelor(4-).


The molecule <smiles>O(CC(C)(C)C)C(=O)C(OCCCCCC)=O</smiles> <smiles>O(CC(C)(C)C)C(=O)C(OCCCCCC)=O</smiles> is Oxalic acid, hexyl neopentyl ester. It is also related to or classified as dicarboxylic acid .


The molecule <smiles>Oc1ccccc1</smiles> <smiles>Oc1ccccc1</smiles> is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has the role of antiseptic drug . It has the role of disinfectant . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of phenolate . It is also related to or classified as phenols  .


The molecule <smiles>CC(=O)OCCC([NH3+])C(=O)[O-]</smiles> <smiles>CC(=O)OCCC([NH3+])C(=O)[O-]</smiles> is an alpha-amino acid zwitterion that is O-acetylhomoserine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>N1(C(=O)CCCCC(=O)N2C(CCC2=O)=O)C(CCC1=O)=O</smiles> <smiles>N1(C(=O)CCCCC(=O)N2C(CCC2=O)=O)C(CCC1=O)=O</smiles> is an N-hydroxysuccinimide ester formed from adipic acid. Its functional parent is adipic acid . It is also related to or classified as N-hydroxysuccinimide ester  .


The molecule <smiles>CCNP(=S)(OC)O\C(C)=C\C(=O)OC(C)C</smiles> <smiles>CCNP(=S)(OC)O\C(C)=C\C(=O)OC(C)C</smiles> is propetamphos. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is isopropyl 3-hydroxybut-2-enoate .   It is also related to or classified as isopropyl ester  . It is also related to or classified as organophosphate insecticide , phosphoramidate ester .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of 4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 8-hydroxy substituent. It has a role as a metabolite.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@H](O)C2</smiles> is A monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action. It has the role of geroprotector . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of lithocholate . It is also related to or classified as C24-steroid , bile acid , monohydroxy-5beta-cholanic acid .


The molecule <smiles>C([C@H]1NC(CC1)=O)(=O)N[C@H](C([O-])=O)C(C)C</smiles> <smiles>C([C@H]1NC(CC1)=O)(=O)N[C@H](C([O-])=O)C(C)C</smiles> is A peptide anion that is the conjugate acid of pyroglutamylvaline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>O=C(CCCCCCCCCCCCCC)CCC(O)=O</smiles> <smiles>O=C(CCCCCCCCCCCCCC)CCC(O)=O</smiles> is 4-keto stearic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CCCCC(CC)COC(=O)c1ccccc1C([O-])=O</smiles> <smiles>CCCCC(CC)COC(=O)c1ccccc1C([O-])=O</smiles> is conjugate base of mono(2-ethylhexyl) phthalate arising from deprotonation of the free carboxy group; major species at pH 7.3. It is also related to or classified as benzoates .


The molecule <smiles>C(=C\\C(=O)[O-])\\C=C(C(=O)[O-])C(=O)[O-]</smiles> is tricarboxylate anion of 2-carboxylato-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 2-carboxy-cis,cis-muconic acid.


The molecule <smiles>O1C(OCC2OC(OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)C(OC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C(O)C2O)C(OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)C(O)C(O)C1CO</smiles> <smiles>O1C(OCC2OC(OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)C(OC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C(O)C2O)C(OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)C(O)C(O)C1CO</smiles> is 2-{[3,4-dihydroxy-5,6-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO</smiles> is Myricetin 3-alpha-L-arabinofuranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@]1(O)(C[C@H]([C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)C(OP(=O)(O)O)[C@](O3)([C@@H](O)COC9[C@@H](O)[C@@H](O)[C@H](O)[C@](O9)([C@@H](O)CO)[H])[H])[C@H](OP(=O)(O)OP(O)(=O)OCCN)[C@](O2)([C@@H](O)CO)[H])[C@](O1)([C@@H](CO)O)[H])O)C(=O)O</smiles> <smiles>[C@]1(O)(C[C@H]([C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)C(OP(=O)(O)O)[C@](O3)([C@@H](O)COC9[C@@H](O)[C@@H](O)[C@H](O)[C@](O9)([C@@H](O)CO)[H])[H])[C@H](OP(=O)(O)OP(O)(=O)OCCN)[C@](O2)([C@@H](O)CO)[H])[C@](O1)([C@@H](CO)O)[H])O)C(=O)O</smiles> is A branched oligosaccharide derivative consisting of nine residues corresponding to the core region of Salmonella lipopolysaccharide molecules and used as a model compound in investigations on the conjugation of the O-antigen to the CRM197 carrier protein. (It should be noted that the site and degree of phosphorylation of the Hep(III) residue are uncertain, while for the PPEtN group the percentage substitution can vary according to the strain of origin and the growth conditions.). It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>CSc1ccc(O)cc1</smiles> <smiles>CSc1ccc(O)cc1</smiles> is 4-(methylsulfanyl)phenol. It is also related to or classified as phenols  . It is also related to or classified as aryl sulfide .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)CO)OCCCCCN)NC(=O)C)CO)O)O)O</smiles> is a branched tetrasaccharide derivative consisting of a linear trisaccharide unit of beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is A bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has the role of human blood serum metabolite . It is a conjugate acid of deoxycholate . It is also related to or classified as C24-steroid , dihydroxy-5beta-cholanic acid , bile acid .


The molecule <smiles>O(CC(C)(C)C)C(=O)C(OCC(C)C)=O</smiles> <smiles>O(CC(C)(C)C)C(=O)C(OCC(C)C)=O</smiles> is Oxalic acid, isobutyl neopentyl ester. It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=CC=CC=C7C(=N6)N=C2N3</smiles> is a cyclic tripyrrole derivative that consists of three isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of subphthalocyanines. It is a conjugate acid of a subphthalocyaninate(2-).


The molecule <smiles>CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C</smiles> <smiles>CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C</smiles> is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a (tert-butylcarbamothioyl)nitrilo group. An agricultural proinsecticide which is used to control mites, aphids and whitefly in cotton. It has the role of proinsecticide . It has the role of oxidative phosphorylation inhibitor . Its functional parent is diphenyl ether . It is also related to or classified as aromatic ether , thiourea insecticide , thiourea acaricide .


The molecule <smiles>S1C(NC(SC1C)C)C(C)C</smiles> <smiles>S1C(NC(SC1C)C)C(C)C</smiles> is Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine. It is also related to or classified as organic heteromonocyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>N[C@@H](CC1=CC=C(Br)C=C1)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC=C(Br)C=C1)C(O)=O</smiles> is the L-enantiomer of 4-bromophenylalanine. It is also related to or classified as 4-bromophenylalanine  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>C1=C(OC=C1COP(=O)([O-])OP(=O)([O-])[O-])C[NH3+]</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl diphosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl diphosphate.


The molecule <smiles>O=C(CCCCCCCCCCCC)CCCCC(O)=O</smiles> <smiles>O=C(CCCCCCCCCCCC)CCCCC(O)=O</smiles> is 6-keto stearic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O(C=1C=CC=CC1)C=2C=C(C(=C(C2)C(C)C)NC(NC(C)(C)C)=S=O)C(C)C</smiles> <smiles>O(C=1C=CC=CC1)C=2C=C(C(=C(C2)C(C)C)NC(NC(C)(C)C)=S=O)C(C)C</smiles> is A sulfoxide resulting from the oxidation of the thiourea sulfur group of diafenthiuron. It has the role of proinsecticide . It has the role of proacaricide . It has the role of oxidative phosphorylation inhibitor . Its functional parent is diafenthiuron . It is also related to or classified as sulfoxide  . It is also related to or classified as aromatic ether , thiourea insecticide , thiourea acaricide .


The molecule <smiles>S1C(SC(NC1C)C)C(C)C</smiles> <smiles>S1C(SC(NC1C)C)C(C)C</smiles> is Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine. It is also related to or classified as organic heteromonocyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCCCCCCCCCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (3S)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3S)-hydroxyhexadecanedioyl-CoA.


The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(=C(OC4OC(C(O)C(O)C4OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)CO)C(=O)C3=C(O)C2)C6=CC=C(O)C=C6)CO)C7OC(C(O)C(O)C7O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(=C(OC4OC(C(O)C(O)C4OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)CO)C(=O)C3=C(O)C2)C6=CC=C(O)C=C6)CO)C7OC(C(O)C(O)C7O)CO</smiles> is 2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(C1C(OCC)=O)C2=CC=CC=C2</smiles> <smiles>O1C(C1C(OCC)=O)C2=CC=CC=C2</smiles> is Ethyl phenylglycidate. It is also related to or classified as epoxide  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)=O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)=O)[H])C</smiles> is A bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has the role of bacterial metabolite . Its functional parent is lithocholic acid . It is a conjugate acid of 7,12-dioxolithocholate .    It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as oxo-5beta-cholanic acid , bile acid , monohydroxy-5beta-cholanic acid , 12-oxo steroid .


The molecule <smiles>O(C=1C(CC=C)=CC(OC)=C(O)C1)C</smiles> <smiles>O(C=1C(CC=C)=CC(OC)=C(O)C1)C</smiles> is 2,5-Dimethoxy-4-(2-propenyl)phenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>OC(=O)CCCCCCC\C=C\CCCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCCC\C=C\CCCCCCCCCCCCCCCC</smiles> is 9-hexacosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O(C=1C=C(CC)C=CC1O)C</smiles> <smiles>O(C=1C=C(CC)C=CC1O)C</smiles> is 4-Ethyl-2-methoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@H]1O</smiles> <smiles>[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@H]1O</smiles> is 3,6-anhydro-D-glucose. Its functional parent is D-glucose . It is also related to or classified as aldehyde  . It is also related to or classified as anhydrohexose  .


The molecule <smiles>CC(C)C1=C2C=C(C)CCC2[C@@H](C)CC1</smiles> <smiles>CC(C)C1=C2C=C(C)CCC2[C@@H](C)CC1</smiles> is A sesquiterpene that is 1,2,3,7,8,8a-hexahydronaphthalene which is substituted at positions 1 and 6 by methyl groups and at position 4 by an isopropyl group (the 1S-isomer). It has the role of volatile oil component . It has the role of plant metabolite . It has the role of fungal metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as hexahydronaphthalenes .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H]1[C@H](C=CC(=O)O1)O)O)O)O)O)O</smiles> is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a metabolite and a plant metabolite. It is a member of 2-pyranones and a hexol.


The molecule <smiles>O(CC1=CC=CC=C1)C(=O)CC(=O)C</smiles> <smiles>O(CC1=CC=CC=C1)C(=O)CC(=O)C</smiles> is Benzyl acetoacetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O(C1=CC=C(O)C=C1)CC</smiles> <smiles>O(C1=CC=C(O)C=C1)CC</smiles> is 4-Ethoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>OC(C(COC(=O)C(C)C)(C)C)C(C)C</smiles> <smiles>OC(C(COC(=O)C(C)C)(C)C)C(C)C</smiles> is Propanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl ester. It is also related to or classified as carboxylic ester  .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])OC(=O)N</smiles> is zwitterionic form of O-carbamoyl-L-serine having an anionic carboxy group and a protonated amino group. It is a tautomer of an O-carbamoyl-L-serine.


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(CCC(CC)O)=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(CCC(CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N</smiles> is a member of the class of benzodioxoles that is 2,2-difluoro-1,3-benzodioxole substituted at position 4 by a 3-cyanopyrrol-4-yl group. A fungicide seed treatment for control of a range of diseases including Fusarium, Rhizoctonia and Alternaria. It has a role as an androgen antagonist, an estrogen receptor agonist and an antifungal agrochemical. It is a member of benzodioxoles, a member of pyrroles, a nitrile and an organofluorine compound.


The molecule <smiles>O1C(C2=CC(OC)=C(OC(=O)CC(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> <smiles>O1C(C2=CC(OC)=C(OC(=O)CC(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> is Quercetin 3,3'-dimethyl ether 4'-isovalerate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(C1=CC=C(OC(=O)C)C=C1)C=C</smiles> <smiles>OC(C1=CC=C(OC(=O)C)C=C1)C=C</smiles> is 1'-Hydroxychavicol acetate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C</smiles> is a steroid alkaloid fundamental parent, an alkaloid, an organic heterohexacyclic compound and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a plant metabolite.


The molecule <smiles>O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC=C4O)C)C=5C(O)=C6C(NC7=C(C6=O)C=CC(OC)=C7OC)=CC5OC)C(O)(C)C</smiles> <smiles>O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC=C4O)C)C=5C(O)=C6C(NC7=C(C6=O)C=CC(OC)=C7OC)=CC5OC)C(O)(C)C</smiles> is 2-[5,10-Dihydroxy-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-9,10-dihydroacridin-9-one. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>FF</smiles> <smiles>FF</smiles> is difluorine. It is also related to or classified as gas molecular entity , diatomic fluorine .


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)[O-])NC(=O)N2</smiles> is conjugate base of biotin arising from deprotonation of the carboxy group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a biotin.


The molecule <smiles>[C@@]1(C)(CO)CC[C@@H](C(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C)O</smiles> <smiles>[C@@]1(C)(CO)CC[C@@H](C(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C)O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (4S)-4,16-dihydroxyretinoic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1</smiles> <smiles>OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1</smiles> is fenbufen. It has the role of non-steroidal anti-inflammatory drug . It is also related to or classified as biphenyls , 4-oxo monocarboxylic acid .


The molecule <smiles>C1=C([N+](=CN1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the endocyclic nitrogen at position 3 in the imidazole ring of 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole.


The molecule <smiles>N[C@H](CC1=CC=C(Br)C=C1)C(O)=O</smiles> <smiles>N[C@H](CC1=CC=C(Br)C=C1)C(O)=O</smiles> is the D-enantiomer of 4-bromophenylalanine. It is also related to or classified as 4-bromophenylalanine  . It is also related to or classified as D-phenylalanine derivative .


The molecule <smiles>[H]C(CC([O-])=O)=CC</smiles> <smiles>[H]C(CC([O-])=O)=CC</smiles> is A pentenoate having the double bond at the 3-position. It is also related to or classified as pentenoate  .


The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O</smiles> <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as pentadecanoyl and docosanoyl respectively. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is docosanoic acid . Its functional parent is pentadecanoic acid . It is also related to or classified as phosphatidylethanolamine 37:0  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a linear amino trisaccharide conmprised of two (1->3)-linked beta-D-galactose residues linked (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O1C(C2=CC(OC)=C(OC(=O)C(CC)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> <smiles>O1C(C2=CC(OC)=C(OC(=O)C(CC)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> is Quercetin 3,3'-dimethyl ether 4'-(2-methylbutyrate). It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is the (S)-enantiomer of 13-HPODE It has a role as a human metabolite. It derives from an octadeca-9,11-dienoic acid. It is a conjugate acid of a 13(S)-HPODE(1-). It is an enantiomer of a (13R)-HPODE.


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O</smiles> is conjugate base of gibberellin A44. It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC5OC(C(O)C(O)C5O)CO)C(O)=C(O)C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC5OC(C(O)C(O)C5O)CO)C(O)=C(O)C4)CO</smiles> is 2-(3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as icosanoyl (arachidyl) and tetradecanoyl (myristoyl) respectively. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is icosanoic acid . Its functional parent is tetradecanoic acid . It is also related to or classified as phosphatidylcholine 34:0  .


The molecule <smiles>[F+][H]</smiles> <smiles>[F+][H]</smiles> is fluoridohydrogen(.1+). It is also related to or classified as hydrogen halide  . It is also related to or classified as inorganic radical cation .


The molecule <smiles>Oc1cnn(c1)-c1ccc(Cl)cc1</smiles> <smiles>Oc1cnn(c1)-c1ccc(Cl)cc1</smiles> is 1-(4-chlorophenyl)-1H-pyrazol-4-ol. It is also related to or classified as pyrazoles , heteroaryl hydroxy compound , monochlorobenzenes .


The molecule <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)O)CC(C)C)CC(C)C)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)[C@@H](C)O</smiles> is colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. It is a polymyxin, an amino sulfonic acid and a peptide antibiotic. It derives from a colistin A. It is a conjugate acid of a colistimethate A(5-).


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)[H])C</smiles> is A bile acid taurine conjugate derived from 7-oxolithocholic acid. Its functional parent is 7-oxolithocholic acid . It is a conjugate acid of 7-oxotaurolithocholate .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as bile acid taurine conjugate .


The molecule <smiles>O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1</smiles> <smiles>O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1</smiles> is inositol hexanicotinate. Its functional parent is nicotinic acid . It is also related to or classified as inositol nicotinate .