The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 12-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-(octadecanoyloxy)octadecanoic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)OC)OC)OC)O)C</smiles> is a member of the class of dibenzofurans that is 1,4,7,8-tetramethoxydibenzo[b,d]furan substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ether, a member of dibenzofurans and a member of phenols.


The molecule <smiles>O1C(CC(=O)C2=C1C(O)=C(OC)C=C2O)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C2=C1C(O)=C(OC)C=C2O)C3=CC=CC=C3</smiles> is 5,8-Dihydroxy-7-methoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C([O-])([C@H](O)C(O)(CO)CO)=O</smiles> <smiles>C([O-])([C@H](O)C(O)(CO)CO)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>O=C1NCCCCC1NC(=O)NC(C)C</smiles> <smiles>O=C1NCCCCC1NC(=O)NC(C)C</smiles> is N-isopropyl-N'-(2-oxoazepan-3-yl)urea. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)OO4)C</smiles> is a sterol 3-beta-D-glucoside that is ergosta-6,9,22-triene-3beta-ol with a peroxy group between positions 5 and 8 and is substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the fruit bodies of Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a cholestanoid, an organic peroxide, a sterol 3-beta-D-glucoside and a monosaccharide derivative.


The molecule <smiles>[H][P+]([H])([H])[H]</smiles> <smiles>[H][P+]([H])([H])[H]</smiles> is phosphonium. It is a conjugate acid of phosphane . It is also related to or classified as phosphorus hydride , onium cation .


The molecule <smiles>C/C(=C\\C1=CC=CC=C1)/C=C\\2/C(=O)N(C(=S)S2)CC(=O)O</smiles> is a monocarboxylic acid that is 1,3-thiazolidine which is substituted on the nitrogen by a carboxymethyl group, at positions 2 and 4 by thioxo and oxo groups, respectively, and at position 5 by a 2-methyl-3-phenylprop-2-en-1-ylidene group. It is an inhibitor of aldose reductase (which catalyses the conversion of glucose to sorbitol) and is used for the treatment of some diabetic complications, including neuropathy. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of thiazolidines and a monocarboxylic acid.


The molecule <smiles>C(O)C(=O)C(O)(COP([O-])(=O)[O-])CO</smiles> <smiles>C(O)C(=O)C(O)(COP([O-])(=O)[O-])CO</smiles> is major microspecies at pH 7.3. Its functional parent is apulose . It is also related to or classified as phospho sugar .


The molecule <smiles>COC1=CC(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4</smiles> is an indole alkaloid that is canthin-6-one substituted by a methoxy group at position 4. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an enol ether, an enone and an organic heterotetracyclic compound. It derives from a canthin-6-one.


The molecule <smiles>O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1OC(C)=O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OCCCCCN)O)OC(C)=O</smiles> <smiles>O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1OC(C)=O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OCCCCCN)O)OC(C)=O</smiles> is A disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>O=C(NO)C=1C=CC=NC1</smiles> <smiles>O=C(NO)C=1C=CC=NC1</smiles> is Nicoxamat. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C1=C(C(=CC(=O)C1=O)O)CC(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of topaquinone; major structure at pH 7.3. It is a tautomer of a topaquinone.


The molecule <smiles>O1C(OC=2C(=CC3=C(OC(=O)C=C3)C2)C)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC=2C(=CC3=C(OC(=O)C=C3)C2)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-[(6-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C1(=C(C=CC(=C1O)Cl)Cl)C([O-])=O</smiles> <smiles>C1(=C(C=CC(=C1O)Cl)Cl)C([O-])=O</smiles> is major microspecies at pH 7.3. Its functional parent is dichlorobenzene . Its functional parent is salicylate . It is also related to or classified as benzoates .


The molecule <smiles>S1C=2N=C(C=C(C2C=3N=CN=C(OCC)C13)C)C</smiles> <smiles>S1C=2N=C(C=C(C2C=3N=CN=C(OCC)C13)C)C</smiles> is 4-ethoxy-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)[C@H]2N(CCC2)C([C@H](CCSC)NC(=O)[C@H]3N(CCC3)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC4=CN=CN4)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]5N(CCC5)C([C@H](CCCNC(=[NH2+])N)NC([C@H]6NC(=O)CC6)=O)=O)=O)=O)=O)=O)=O)=O)(=O)[O-]</smiles> <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)[C@H]2N(CCC2)C([C@H](CCSC)NC(=O)[C@H]3N(CCC3)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC4=CN=CN4)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]5N(CCC5)C([C@H](CCCNC(=[NH2+])N)NC([C@H]6NC(=O)CC6)=O)=O)=O)=O)=O)=O)=O)=O)(=O)[O-]</smiles> is [Pyr1]apelin-13(2+). It has the role of human metabolite . It is also related to or classified as peptide cation .


The molecule <smiles>C(CCC(=O)O)C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N</smiles> is a leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding carboxylic acid. It is a L-cysteine thioether, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and a tricarboxylic acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-carboxyleukotriene E4(2-).


The molecule <smiles>C1(=CC=C(C(=C1OC)C(O)=O)Cl)Cl</smiles> <smiles>C1(=CC=C(C(=C1OC)C(O)=O)Cl)Cl</smiles> is A methoxybenzoic acid that is O-methylsalicylic acid substituted by chloro groups at positions 3 and 6. It has the role of herbicide . It has the role of synthetic auxin . It has the role of agrochemical . It has the role of xenobiotic . It has the role of environmental contaminant . It is a conjugate acid of 3,6-dichloro-2-methoxybenzoate . It is also related to or classified as dichlorobenzene  . It is also related to or classified as methoxybenzoic acid .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,14R)-14-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,14R)-14-hydroxypentadec-2-enoic acid. It is a conjugate acid of an ascr#25(1-).


The molecule <smiles>[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1</smiles> <smiles>[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1</smiles> is zwitterionic form of cetraxate arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=[NH+]1</smiles> <smiles>C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=[NH+]1</smiles> is an organic cation that is the conjugate acid of ritlecitinib resulting from the protonation of the nitrogen in the pyrrolopyrimidine ring; Major species at pH 7.3. It is a conjugate acid of ritlecitinib . It is also related to or classified as organic cation .


The molecule <smiles>N([C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC(N1[C@@H](CCC1)C(=O)N[C@H](C(N2[C@@H](CCC2)C(=O)N[C@H](C(O)=O)CC=3C=CC=CC3)=O)CCSC)=O)CCCCN)=O)CC=4N=CNC4)=O)CO)=O)CC(C)C)CCCNC(=N)N)C(=O)[C@H]5N(C([C@@H](NC([C@H]6NC(CC6)=O)=O)CCCNC(=N)N)=O)CCC5</smiles> <smiles>N([C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC(N1[C@@H](CCC1)C(=O)N[C@H](C(N2[C@@H](CCC2)C(=O)N[C@H](C(O)=O)CC=3C=CC=CC3)=O)CCSC)=O)CCCCN)=O)CC=4N=CNC4)=O)CO)=O)CC(C)C)CCCNC(=N)N)C(=O)[C@H]5N(C([C@@H](NC([C@H]6NC(CC6)=O)=O)CCCNC(=N)N)=O)CCC5</smiles> is A thirteen-membered polypeptide consisting of p-Glu, Arg, Pro, Arg, Leu, Ser, His, Lys, Gly, Pro, Met, Pro and Phe residues joined in sequence. It has the role of neuroprotective agent . It has the role of apoptosis inhibitor . It has the role of human metabolite . It is also related to or classified as polypeptide  .


The molecule <smiles>CC(=O)NCCCC=O</smiles> is a monocarboxylic acid amide and an alpha-CH2-containing aldehyde. It has a role as a human metabolite and a mouse metabolite. It derives from a butanal.


The molecule <smiles>C[C@H](CCCCCCCCCC(=O)[O-])O</smiles> is an 11-hydroxylaurate obtained by deprotonation of the carboxy group of (11R)-hydroxylauric acid; major species at pH 7.3. It is a conjugate base of an (11R)-11-hydroxylauric acid.


The molecule <smiles>C1(=CC=C(C(=C1OC)C([O-])=O)Cl)Cl</smiles> <smiles>C1(=CC=C(C(=C1OC)C([O-])=O)Cl)Cl</smiles> is A member of the class of benzoates resuting from the deprotonation of the carboxy group of 3,6-dichloro-2-methoxybenzoic acid (dicamba). Major microspecies at pH 7.3. Its functional parent is O-methylsalicylate . It is also related to or classified as benzoates .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)[O-].[Na+]</smiles> is an organic sodium salt that is the monosodium salt of 8-(4-chlorophenylthio)-cGMP. It has a role as a protein kinase agonist. It contains an 8-(4-chlorophenylthio)-cGMP(1-).


The molecule <smiles>Oc1cc(O)c(C(=O)c2ccccc2)c([O-])c1</smiles> <smiles>Oc1cc(O)c(C(=O)c2ccccc2)c([O-])c1</smiles> is A phenolate anion that is the conjugate base of 2,4,6-trihydroxybenzophenone, obtained by deprotonation of one of the two ortho-hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostaglandin Falpha that is prosta-5,13,17-trien-1-oic acid carrying three hydroxy substituents at positions 9alpha, 11alpha and 15. It is a conjugate acid of prostaglandin F3alpha(1-) . It is also related to or classified as prostaglandins Falpha  .


The molecule <smiles>OC(=O)C(CCN)=C</smiles> <smiles>OC(=O)C(CCN)=C</smiles> is 4-Amino-2-methylenebutanoic acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OCCCCCN)O)OC(C)=O</smiles> <smiles>O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OCCCCCN)O)OC(C)=O</smiles> is A disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion of ditrans,polycis-tridecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-tridecaprenyl diphosphate.


The molecule <smiles>O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-isoconazole and nitric acid. It is also related to or classified as organic nitrate salt .


The molecule <smiles>C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=N1</smiles> <smiles>C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=N1</smiles> is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a [(3R,6S)-6-methyl-1-(prop-2-enoyl)piperidin-3-yl]amino group. It is a dual inhibitor of Janus kinase 3 and the TEC family of tyrosine kinases. It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . It has the role of antirheumatic drug . It has the role of dermatologic drug . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as acrylamides , pyrrolopyrimidine , N-acylpiperidine , secondary amino compound .


The molecule <smiles>C1CCC(CC1)[C@H](CCN2[C@@H](C(=O)NC2=O)CCCCCCC(=O)O)O</smiles> is a 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3S,4R)-enantiomer of BW 245C. It is an enantiomer of a (3R,4S)-BW 245C.


The molecule <smiles>[O-]c1ccc(cc1)[N+]([O-])=O</smiles> <smiles>[O-]c1ccc(cc1)[N+]([O-])=O</smiles> is A phenolate anion that is the conjugate base of 4-nitrophenol; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as phenolate anion .


The molecule <smiles>OC1=C(C(=O)N2CCOCCN21)C3=C(CC)C=C(C)C=C3CC</smiles> <smiles>OC1=C(C(=O)N2CCOCCN21)C3=C(CC)C=C(C)C=C3CC</smiles> is an organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden. It has the role of herbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It has the role of environmental contaminant . It is also related to or classified as pyrazolooxadiazepine , benzenes , organic hydroxy compound .


The molecule <smiles>C1=CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O</smiles> is an organic heteropentacyclic compound that is 3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as a carcinogenic agent and an Aspergillus metabolite. It is a cyclic acetal, an organic heteropentacyclic compound, a polyphenol and a member of p-quinones. It is a conjugate acid of a versicolorin A(1-).


The molecule <smiles>N[C@@H](CCCNC(N)=N)C(O)=O.OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1</smiles> <smiles>N[C@@H](CCCNC(N)=N)C(O)=O.OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1</smiles> is an organoammonium salt obtained by combining etrasimod with one molar equivalent of L-arginine. It is a sphingosine 1-phosphate receptor modulator approved for the treatment of moderately to severely active ulcerative colitis in adults. It has the role of sphingosine-1-phosphate receptor 1 antagonist . It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . It is also related to or classified as organoammonium salt .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2OC(C)=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC(C)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2OC(C)=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC(C)=O</smiles> is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>CC(CC1=CC=C(C=C1)C(C)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of carboxyibuprofen. It has a role as a drug metabolite. It is a conjugate base of a carboxyibuprofen.


The molecule <smiles>OC(=O)Cc1ccc(cc1)-c1ccccc1</smiles> <smiles>OC(=O)Cc1ccc(cc1)-c1ccccc1</smiles> is A monocarboxylic acid in which one of the alpha-hydrogens is substituted by a biphenyl-4-yl group. An active metabolite of fenbufen, it is used as a topical medicine to treat muscle inflammation and arthritis. It has the role of non-steroidal anti-inflammatory drug . Its functional parent is acetic acid . It is also related to or classified as biphenyls , monocarboxylic acid .


The molecule <smiles>CC(C)C1=C(C2=C(C=C1)[C@]3(CCC(=O)[C@]([C@@H]3CC2)(C)CO)C)O</smiles> is an abietane diterpenoid with formula C20H28O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic terpene ketone, a tricyclic diterpenoid, a member of phenols and a primary alcohol.


The molecule <smiles>C=1C(=CC=CC1Cl)[C@H](CNCCNC=2C=C(C=CC2)C=3C=CC=C(C3)C(=O)O)O</smiles> <smiles>C=1C(=CC=CC1Cl)[C@H](CNCCNC=2C=C(C=CC2)C=3C=CC=C(C3)C(=O)O)O</smiles> is A carboxybiphenyl that is [biphenyl]-3-carboxylic acid carrying a (2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)nitrilo group at the 3' position. A selective beta3-adrenergic receptor agonist currently in clinical development for the treatment of overactive bladder and irritable bowel syndrome. It has the role of beta-adrenergic agonist .  It is also related to or classified as secondary alcohol  . It is also related to or classified as carboxybiphenyl , substituted aniline , secondary amino compound , monochlorobenzenes .


The molecule <smiles>CCC1=C(C2=C([C@H](C[C@@]2(C)O)C)C(=C1C3=CC(=C(N3)O)C4=CC(=NC4=O)C5=C(C6=C(C(=C5CC)C)[C@@](C[C@H]6C)(C)O)C)C)C</smiles> is a gamma-lactam that is an unusual red pigment isolated from the marine sponge Trikentrion laeve. It has been shown to exhibit anti-HIV1 activity. It has a role as a marine metabolite, an animal metabolite and an anti-HIV-1 agent. It is a pyrroline, a gamma-lactam, a tertiary alcohol and a diol.


The molecule <smiles>C[C@H](CC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oic acid. It has a role as a human metabolite. It is a conjugate acid of a (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-).


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2OC(C)=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2OC(C)=O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC</smiles> is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3</smiles> <smiles>O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3</smiles> is 5,7,4'-Trimethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC(=O)C=C3)=C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC(=O)C=C3)=C2)CO</smiles> is 5-Hydroxy-6-methoxycoumarin 7-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>O1C=2C(C(O)=C3C(C2)=CC(=O)C=C3O)=C(O)C=C1C</smiles> <smiles>O1C=2C(C(O)=C3C(C2)=CC(=O)C=C3O)=C(O)C=C1C</smiles> is 5,6,8-Trihydroxy-2-methylbenzo[g]chromen-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.


The molecule <smiles>CC(CC#N)O</smiles> <smiles>CC(CC#N)O</smiles> is A hydroxynitrile that is butyronitirle in which a hydrogen at position 3 has been replaced by a hydroxy group. It is also related to or classified as hydroxynitrile .


The molecule <smiles>CCC(CC)C(C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4</smiles> is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which one of the amino hydrogens is replaced by a 4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl group. It is a member of triazoles, a member of benzothiazoles, an aromatic amine and a secondary amino compound.


The molecule <smiles>[Na+].[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](OS([O-])(=O)=O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C</smiles> <smiles>[Na+].[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](OS([O-])(=O)=O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C</smiles> is sodium (9xi,14xi,25S)-3beta,5,6beta,16beta,26-pentahydroxy-5alpha,8xi-cholestan-15alpha-yl sulfate. It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as organic sodium salt .


The molecule <smiles>C(CC/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CC)O)O)O)(O)=O</smiles> <smiles>C(CC/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CC)O)O)O)(O)=O</smiles> is A member of the class of resolvins that consists of docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid carrying three hydroxy substituents at positions 7, 8, and 17 (the 7S,8R,17S-stereoisomer). It has the role of antiviral agent . It has the role of analgesic . It has the role of anti-allergic agent . It has the role of anti-inflammatory agent . It has the role of nephroprotective agent . It has the role of human xenobiotic metabolite . It has the role of TGFbeta receptor antagonist .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)O)N</smiles> is a dipeptide resulting from the formal condensation of the amino group of taurine with the gamma-carboxy group of L-glutamic acid. It was initially found in the parathyroid in 1980 and later in the brain of mammals. It has a role as a mouse metabolite, a mammalian metabolite, a human metabolite, an anticonvulsant, an anxiolytic drug and a hormone. It is a L-glutamine derivative, a sulfonic acid and a dipeptide. It derives from a taurine. It is a tautomer of a glutaurine zwitterion.


The molecule <smiles>CC(CCO)(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of mevalonic acid, arising from deprotonation of the carboxy group. It derives from a valerate. It is a conjugate base of a mevalonic acid.


The molecule <smiles>C[C@H](CC#N)O</smiles> <smiles>C[C@H](CC#N)O</smiles> is A 3-hydroxybutanenitrile that has R configuration. A metabolite isolated from Aspergillus sp. KJ-9, it is active against a wide variety of phytopathogenic fungi. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as 3-hydroxybutanenitrile  .


The molecule <smiles>CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  .


The molecule <smiles>CC1=C(C2=C([C@@H]([C@@]3(N2C[C@H]4[C@@H]3N4C)O)COC(=O)N)C(=O)C1=O)O</smiles> is a member of the family of mitomycins that is mitomycin B in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin, a hemiaminal and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin B(1-).


The molecule <smiles>[H]O[Al](O[H])O[H]</smiles> <smiles>[H]O[Al](O[H])O[H]</smiles> is aluminium hydroxide. It has the role of antacid . It has the role of flame retardant . It is also related to or classified as aluminium hydroxides .


The molecule <smiles>[NH3+][C@H]1CCCCNC1=O</smiles> <smiles>[NH3+][C@H]1CCCCNC1=O</smiles> is the conjugate acid of L-2-aminohexano-6-lactam; major species at pH 7.3. It is a conjugate acid of L-2-aminohexano-6-lactam . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[N+]12CCC3=CC=CC=C3[C@@H]1CC4=CC=CC=C4C2</smiles> is a quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine. It derives from an alpha-berbine.


The molecule <smiles>C[C@@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is the conjugate base of L-gamma-glutamyl-D-alanine arising from deprotonation of both carboxy groups and protonation of the glutamyl amino group; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>C=1(C2C(C=C(C1)OC)C=C(OC2=O)CC3(OC([C@H](C3)O)=O)C(Cl)Cl)O</smiles> <smiles>C=1(C2C(C=C(C1)OC)C=C(OC2=O)CC3(OC([C@H](C3)O)=O)C(Cl)Cl)O</smiles> is dichlorodiaportinolide. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as isocoumarins .


The molecule <smiles>C1=CC=C(C=C1)COC(=O)NCC(=O)O</smiles> is a derivative of glycine having a benzyloxycarbonyl protecting group attached to the nitrogen. It is a conjugate acid of a N-benzyloxycarbonylglycinate.


The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1OP(=O)([O-])[O-])C)O)C)OC(=O)C)C)OC)C)C)[O-])O)/C=N/N5CC[NH+](CC5)C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and 5-hydroxy groups as well as protonation of the tertiary amino group of 21-phosphorifampicin. It is the major species at pH 7.3 (according to Marvin v 6.2.0.). It derives from a rifampicin zwitterion. It is a conjugate base of a 21-phosphorifampicin.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-icosenoic acid with the hydroxy group of ethanol.


The molecule <smiles>[O-]C(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1</smiles> <smiles>[O-]C(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1</smiles> is A monocarboxylic acid anion that is the conjugate base of etrasimod resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Eriodictyol 7-(6-trans-p-coumaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)O</smiles> is a member of the class of 7-hydroxyisoflavones that is pseudobaptigenin substituted by hydroxy group at position 5. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It derives from a pseudobaptigenin. It is a conjugate acid of a 5-hydroxypseudobaptigenin(1-).


The molecule <smiles>COC1=C(C=CC(F)=C1F)C1C(C)[C@@](C)(OC1=O)C(F)(F)F</smiles> <smiles>COC1=C(C=CC(F)=C1F)C1C(C)[C@@](C)(OC1=O)C(F)(F)F</smiles> is A difluorobenzene that is benzene substituted by (5R)-4,5-dimethyl-2-oxo-5-(trifluoromethyl)tetrahydrofuran-3-yl, methoxy, fluoro, and fluoro groups at positions 1, 2, 3 and 4, respectively.   It is also related to or classified as difluorobenzene  . It is also related to or classified as butan-4-olide , monomethoxybenzene .


The molecule <smiles>C=1C=C2C(=CC1O)CC(=O)O2</smiles> <smiles>C=1C=C2C(=CC1O)CC(=O)O2</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 the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as aromatic alcohol  . It is also related to or classified as 1-benzofurans .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@H]([C@H](OC3O)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-galactopyanosyl residues joined together in sequence by (1->3) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.


The molecule <smiles>O(CC(=O)C)C(=O)C</smiles> <smiles>O(CC(=O)C)C(=O)C</smiles> is Acetoxyacetone. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O1C(CCC1=O)C(=O)C</smiles> <smiles>O1C(CCC1=O)C(=O)C</smiles> is xi-5-Acetyltetrahydro-2(3H)-furanone. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is unoprostone. It has the role of antihypertensive agent . It has the role of antiglaucoma drug . It is also related to or classified as ketone  .  It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as oxo monocarboxylic acid .


The molecule <smiles>C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)C([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC</smiles> is a semisynthetic derivative that is sirolimus in which the hydroxy group attached to the cyclohexyl moiety has been converted to the corresponding dimethylphosphinate. It has a role as an antineoplastic agent and a mTOR inhibitor. It is a semisynthetic derivative, a phosphinic ester, a macrolide lactam and a cyclic acetal. It derives from a member of sirolimus.


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+]CC([O-])=O</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+]CC([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as amino-acid betaine .


The molecule <smiles>CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)OC(=O)O)[H])[H])[H])[H])[H])[H]</smiles> <smiles>CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)OC(=O)O)[H])[H])[H])[H])[H])[H]</smiles> is A carbonate ester resulting from the formal condensation of the hydroxy group of 5-(undeca-3,5,7-trien-1-yl)furan-2-ol with one of the hydroxy groups of carbonic acid. A metabolite of the endophytic fungus Emericellasp. XL029. The configuration of the double bonds of the undecatrienyl group is not stated. It has the role of antifungal agent . It has the role of fungal metabolite . Its functional parent is 5-(undeca-3,5,7-trien-1-yl)furan-2-ol . It is also related to or classified as carbonate ester .


The molecule <smiles>OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1</smiles> <smiles>OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1</smiles> is an organic heterotricyclic compound that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by carboxymethyl and [4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy groups at positions 3R and 7, respectively. It is a potent and functional antagonist of the sphingosine-1-phosphate-1 (S1P1) receptor (IC50 = 1.88 nM in CHO cells). It has the role of sphingosine-1-phosphate receptor 1 antagonist . It has the role of antibacterial agent . It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . It is a conjugate acid of etrasimod(1-) . It is also related to or classified as cyclopentanes , monocarboxylic acid , organic heterotricyclic compound , aromatic ether , (trifluoromethyl)benzenes .


The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C</smiles> is a steroid glucuronide anion that is the conjugate base of lithocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a lithocholic acid 24-O-(beta-D-glucuronide).


The molecule <smiles>CC(O)CCCCCCCCCCO</smiles> <smiles>CC(O)CCCCCCCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 11. It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as dodecanediol  .


The molecule <smiles>O[C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=CC3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H]</smiles> <smiles>O[C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=CC3O)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H]</smiles> is Hebevinoside IX.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position. It has a role as a metabolite and an antioxidant. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone. It is a conjugate acid of a calycosin(1-).


The molecule <smiles>COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O</smiles> <smiles>COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O</smiles> is A 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate .


The molecule <smiles>CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)O)[H])[H])[H])[H])[H])[H]</smiles> <smiles>CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)O)[H])[H])[H])[H])[H])[H]</smiles> is A member of the class of furans that is furan-2-ol in which the hydrogen at position 5 has been replaced by a undeca-3,5,7-trien-1-yl group. The configuration of the undecatrienyl double bonds is not stated. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as furans .


The molecule <smiles>C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the anhydrous form of the disodium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).


The molecule <smiles>CCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-hexadec-11-enoic acid. It derives from a (Z)-hexadec-11-enoic acid. It is a conjugate acid of an (11Z)-hexadec-11-enoyl-CoA(4-).


The molecule <smiles>CCCCC\C=C/C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3Z,6Z)-dodecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC</smiles> is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C[C@@H]1O[C@@H](C[C@](C)(N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@](C)(N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-vancosamine as the sugar component. It is a conjugate acid of dTDP-beta-L-vancosamine(1-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl</smiles> is a dibenzothiepine and a tertiary amino compound. It has a role as an alpha-adrenergic drug, a serotonergic drug and a second generation antipsychotic.


The molecule <smiles>S(OC=1C(O)=CC(C=2OC=3C4=C(C2OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)C)C=C(OC4=CC(=O)C3)C)=CC1O)(O)(=O)=O</smiles> <smiles>S(OC=1C(O)=CC(C=2OC=3C4=C(C2OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)C)C=C(OC4=CC(=O)C3)C)=CC1O)(O)(=O)=O</smiles> is [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?-sulfanylium. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CC(=C(C=C1C=2C=C(C=C(C2C(=O)O)O)OC)O)O</smiles> <smiles>CC1=CC(=C(C=C1C=2C=C(C=C(C2C(=O)O)O)OC)O)O</smiles> is A carboxybiphenyl that is [biphenyl]-2-carboxylic acid which is substituted by a hydroxy group at positions 3, 4' and 5', methoxy group at position 5 and a methyl group at position 2'. It is a a metabolite isolated from Alternaria  and several other fungal species. It has the role of antifungal agent . It has the role of fungal metabolite .  It is also related to or classified as hydroxybiphenyls  .  It is also related to or classified as catechols  . It is also related to or classified as carboxybiphenyl , polyphenol , aromatic ether .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC(=O)C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC(=O)C</smiles> is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C(CCC(=O)[O-])CC[NH3+]</smiles> is zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid.


The molecule <smiles>CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is cytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It has a role as a metabolite. It is a member of cytidines, a member of acetamides and a secondary carboxamide.


The molecule <smiles>CC[Pb](CC)(CC)CC</smiles> <smiles>CC[Pb](CC)(CC)CC</smiles> is an organolead compound consisting of four ethyl groups joined to a central lead atom. It is also related to or classified as organolead compound .


The molecule <smiles>CC(=O)C(C)=O</smiles> <smiles>CC(=O)C(C)=O</smiles> is an alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as alpha-diketone .


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


The molecule <smiles>C(C1CCCCC1)C1=NC=CN=C1</smiles> <smiles>C(C1CCCCC1)C1=NC=CN=C1</smiles> is A member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by a cyclohexylmethyl group. It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as pyrazines .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)O</smiles> is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N</smiles> is a thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom. It has a role as a hapten and a tolerogen. It is a member of thiocyanates and a C-nitro compound.


The molecule <smiles>COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I</smiles> <smiles>COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I</smiles> is A dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration. It has the role of xenobiotic . It has the role of radioopaque medium . It has the role of nephrotoxic agent . It has the role of environmental contaminant . Its functional parent is glycerol . Its functional parent is isophthalamide .  It is also related to or classified as organoiodine compound  . It is also related to or classified as dicarboxylic acid diamide .


The molecule <smiles>[O-]C(=O)\C=C/C=C(C([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)\C=C/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 also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CC1(C)OB(OC1(C)C)C1=CC=C(CN2CCS(=O)(=O)CC2)C=C1</smiles> <smiles>CC1(C)OB(OC1(C)C)C1=CC=C(CN2CCS(=O)(=O)CC2)C=C1</smiles> is A member of the class of thiomorpholines that is benzene substituted by (1,1-dioxidothiomorpholin-4-yl)methyl and 4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl groups at positions 1 and 4, respectively.  It is also related to or classified as sulfone  . It is also related to or classified as benzenes , thiomorpholines , boronate ester .


The molecule <smiles>CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC56C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC6=O)O)O)O)NC(=O)C)O)O)O.[Na+]</smiles> is a neoglycolipid consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a neoglycolipid, an oligosaccharide sulfate and a glycoside. It contains a delta-lactam ring.


The molecule <smiles>OCCOCn1cc(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O</smiles> <smiles>OCCOCn1cc(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O</smiles> is A benzyl ether that consists of acyclouridine bearing a 3-(benzyloxy)benzyl substituent at position 5. Its functional parent is uracil . It is also related to or classified as primary alcohol  . It is also related to or classified as hydroxyether  . It is also related to or classified as benzyl ether .


The molecule <smiles>C=12C=3C(C=CC1)=CC=CC3O[C@@]4(O2)C=C(C([C@@]56[C@@]4(C(CC[C@H]5O)=O)O6)=O)Cl</smiles> <smiles>C=12C=3C(C=CC1)=CC=CC3O[C@@]4(O2)C=C(C([C@@]56[C@@]4(C(CC[C@H]5O)=O)O6)=O)Cl</smiles> is palmarumycin C8. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as naphthalenes , organic molecular entity .


The molecule <smiles>S(O)(=O)(=O)C1=CC=C(C(C)C)C=C1</smiles> <smiles>S(O)(=O)(=O)C1=CC=C(C(C)C)C=C1</smiles> is 4-(Propan-2-yl)benzenesulfonic acid. It is also related to or classified as organosulfur compound , sulfonic acid derivative .


The molecule <smiles>S1C(CSC(C1)(O)C(O)=O)(C(O)=O)O</smiles> <smiles>S1C(CSC(C1)(O)C(O)=O)(C(O)=O)O</smiles> is A member of the class of dithianes that is 1,4-dithiane-2,5-dicarboxylic acid in which the hydrogens at positions 2 and 5 have been replaced by hydroxy groups. Sulfanegen is a prodrug for 3-mercaptopyruvic acid and is an experimental antidote for cyanide poisoning. It has the role of prodrug . It has the role of antidote to cyanide poisoning . It is also related to or classified as dicarboxylic acid , dithianes , monothiohemiketal .


The molecule <smiles>C[C@H](CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA.


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[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues all linked sequentially (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1([C@]2([C@@](OC1=O)([C@@](OC2=O)([H])CCCCCC)[H])[H])=C</smiles> <smiles>C1([C@]2([C@@](OC1=O)([C@@](OC2=O)([H])CCCCCC)[H])[H])=C</smiles> is A furofuran that is (3aR,6aR)-hexahydrofuro[3,4-b]furan substituted by an oxo group at positions 2 and 4, methylene group at position 3 and by an hexyl group at position 6. It is a metabolite isolated from several species of fungi. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as gamma-lactone  . It is also related to or classified as furofuran .


The molecule <smiles>N(C([C@@H](N)CC(O)=O)=O)[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CCSC)C(NCC(N[C@@H](CC2=CNC3=C2C=CC=C3)C(N[C@@H](CCSC)C(N[C@@H](CC(=O)O)C(N[C@@H](CC4=CC=CC=C4)C(N)=O)=O)=O)=O)=O)=O)=O</smiles> <smiles>N(C([C@@H](N)CC(O)=O)=O)[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CCSC)C(NCC(N[C@@H](CC2=CNC3=C2C=CC=C3)C(N[C@@H](CCSC)C(N[C@@H](CC(=O)O)C(N[C@@H](CC4=CC=CC=C4)C(N)=O)=O)=O)=O)=O)=O)=O</smiles> is an eight-membered oligopeptide consisting of Asp, Tyr, Met, Gly, Trp, Met, As and Phe-NH2 residues joined in sequence. It has the role of mouse metabolite . It has the role of human metabolite . It has the role of rat metabolite .  It is also related to or classified as oligopeptide  . It is also related to or classified as peptidyl amide .


The molecule <smiles>[H]C(=NNC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O)C1=CC=C(O1)[N+]([O-])=O</smiles> <smiles>[H]C(=NNC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O)C1=CC=C(O1)[N+]([O-])=O</smiles> is nifursol. It is also related to or classified as carbohydrazide  . It is also related to or classified as dinitrophenol  . It is also related to or classified as nitrofuran antibiotic .


The molecule <smiles>[He]</smiles> <smiles>[He]</smiles> is helium atom. It is also related to or classified as noble gas atom , s-block element atom .


The molecule <smiles>CC[C@H]1C(=O)N(CC(=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)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle. It has a role as an antifungal agent, an antirheumatic drug, a dermatologic drug, an immunosuppressive agent, a metabolite, a carcinogenic agent, an anti-asthmatic drug, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and an anticoronaviral agent.


The molecule <smiles>C1(=C2C(C=C(C1=O)OC)(OC(C3=C2C=C(C=C3O)OC)=O)C)O</smiles> <smiles>C1(=C2C(C=C(C1=O)OC)(OC(C3=C2C=C(C=C3O)OC)=O)C)O</smiles> is an organic heterotricyclic compound that is 2,4a-dihydro-6H-benzo[c]chromen-6-one substituted by hydroxy groups at positions 1 and 7, an oxo group at position 2, methoxy groups at positions 3 and 9, and a methyl group at position 4a. It is isolated from Hyalodendriella species. It has the role of antimicrobial agent . It has the role of antifungal agent . It has the role of fungal metabolite . Its functional parent is 6H-dibenzo[b,d]pyran-6-one . It is also related to or classified as delta-lactone  . It is also related to or classified as enol  .   It is also related to or classified as enol ether  . It is also related to or classified as aromatic ether , benzochromene , organic heterotricyclic compound , organic hydroxy compound .


The molecule <smiles>[C@]12(CC[C@H]([C@@]3(C([C@@]1(C2(C)C)[H])(C(CC3)C)O)[H])C)[H]</smiles> <smiles>[C@]12(CC[C@H]([C@@]3(C([C@@]1(C2(C)C)[H])(C(CC3)C)O)[H])C)[H]</smiles> is A tricyclic sesquiterpenoid obtained by formal hydration across the endocyclic double bond of (-)-alpha-gurjunene. Its functional parent is (-)-alpha-gurjunene .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .


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[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[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[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative consisting of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->3), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->3) a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide unit. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C</smiles> is a quaternary ammonium ion comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an antidote to curare poisoning.


The molecule <smiles>C1C(O1)CCl.C(CNCCN)N</smiles> is a high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. Due to the highly cross-linked and insoluble nature of the material, no structural formula has been assigned and no specific molecular weight information is available. A basic anion exchange resin, it is used as its hydrochloride for binding bile acids in the intestine, inhibiting their reabsorption. It has a role as an anticholesteremic drug. It is a copolymer macromolecule and a polyamine macromolecule.


The molecule <smiles>Oc1ccc(CC(=O)C([O-])=O)cc1I</smiles> <smiles>Oc1ccc(CC(=O)C([O-])=O)cc1I</smiles> is A phenylpyruvate derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. Its functional parent is pyruvic acid . It is also related to or classified as organoiodine compound  .


The molecule <smiles>C1=CC(=CN=C1)C(=O)N</smiles> is a pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyridinecarboxamide and a pyridine alkaloid. It derives from a nicotinic acid.


The molecule <smiles>C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)(C[C@@](CC3)(C)C=C)O)[H])C)[H])(C)C</smiles> <smiles>C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)(C[C@@](CC3)(C)C=C)O)[H])C)[H])(C)C</smiles> is an isopimarane diterpenoid that is isopimarane in which the ethyl subtituent at position 13 has undergone formal dehydrogenation to the corresponding vinyl group, and in which the hydrogen at position 8 has been replaced by a hydroxy group. It has been found in the leaves of several plants, including Cryptomeria japonica and Isodon rubescens. It has the role of antioxidant . It has the role of volatile oil component . It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as isopimarane diterpenoid , carbotricyclic compound , olefinic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O</smiles> is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in dermatan 4',6'-disulfate; major species at pH 7.3. It derives from a dermatan sulfate polyanion and a dermatan 6'-sulfate anion.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC(C)C)C(=O)[O-])NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CC(=O)[O-])[NH3+]</smiles> is a peptide zwitterion that is the dizwitterionic form of angiotensin I having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of an angiotensin I.


The molecule <smiles>CC(O)(CC(O)=O)CC([O-])=O</smiles> <smiles>CC(O)(CC(O)=O)CC([O-])=O</smiles> is A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is glutarate(1-) . It is a conjugate acid of 3-hydroxy-3-methylglutarate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>CC1Cc2cccc(O)c2C(=O)O1</smiles> <smiles>CC1Cc2cccc(O)c2C(=O)O1</smiles> is an isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively. Its functional parent is isocoumarin . It is also related to or classified as isochromanes .


The molecule <smiles>[O-]Br(=O)=O</smiles> <smiles>[O-]Br(=O)=O</smiles> is bromate. It is also related to or classified as bromine oxoanion , monovalent inorganic anion .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)C\C(C)=C1\CC[C@H]2C</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)C\C(C)=C1\CC[C@H]2C</smiles> is A bicyclic sesquiterpenoid that is 2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-ol carrying four additional methyl substiuents at positions 1, 4, 8 and 8. It has the role of bacterial metabolite . It is also related to or classified as homoallylic alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCCCC(=O)O</smiles> is an icosenoic acid having a cis- double bond at position 13. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite.


The molecule <smiles>O(C(C)C(=O)C)C(=O)C</smiles> <smiles>O(C(C)C(=O)C)C(=O)C</smiles> is Acetoin acetate. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC(=O)C(CC)C)C(=O)C(OC)=C1C3=CC=C(O)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC(=O)C(CC)C)C(=O)C(OC)=C1C3=CC=C(O)C=C3</smiles> is Pratensin B. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=NC(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N</smiles> is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-arabinofuranosyl residue via an N-glycosidic linkage. A synthetic analogue of cytosine arabinoside and 5-azacytidine that incorporates structural features of both compounds, it shows good activity against a variety of transplanted tumors. It has a role as an antineoplastic agent. It is a N-glycosyl-1,3,5-triazine and a nucleoside analogue. It derives from a beta-D-arabinofuranose.


The molecule <smiles>[C@@H]1(N2C(NC(=O)C=C2)=O)O[C@H](COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)C([O-])=O)O)NC(C)=O)([O-])=O)([O-])=O)[C@H]([C@H]1O)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C=C2)=O)O[C@H](COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)C([O-])=O)O)NC(C)=O)([O-])=O)([O-])=O)[C@H]([C@H]1O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as UDP-sugar  . It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>OC1C(C)OC(C2=C1C=CC=C2O)=O</smiles> <smiles>OC1C(C)OC(C2=C1C=CC=C2O)=O</smiles> is an isochromane that is mellein bearing a hydroxy group at position 4. It has the role of antimicrobial agent . It has the role of antifungal agent . It has the role of animal metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is mellein . It is also related to or classified as delta-lactone  . It is also related to or classified as phenols  . It is also related to or classified as isochromanes .


The molecule <smiles>OC1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO</smiles> <smiles>OC1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO</smiles> is alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp. Its functional parent is alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp . It is also related to or classified as glucopentaose .


The molecule <smiles>S(O)(=O)(=O)C=1C(=CC=CC1)C</smiles> <smiles>S(O)(=O)(=O)C=1C(=CC=CC1)C</smiles> is 2-Methylbenzenesulfonic acid. It is also related to or classified as organosulfur compound , sulfonic acid derivative .


The molecule <smiles>C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)[N-]S(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F.[Na+]</smiles> <smiles>C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)[N-]S(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F.[Na+]</smiles> is an organic sodium salt that is the sodium salt of fomesafen. A protoporphyrinogen oxidase inhibitor, it was specially developed for post-emergence control of broad-leaf weeds in soya. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>O(C(OC)=O)C(OC)=O</smiles> <smiles>O(C(OC)=O)C(OC)=O</smiles> is Velcorin. Its functional parent is carbonic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1CCC(CC1)N</smiles> is a primary aliphatic amine consisting of cyclohexane carrying an amino substituent. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate base of a cyclohexylammonium.


The molecule <smiles>O1C([C@H](O)C(OC(=O)C)[C@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5O[C@H]([C@H](O)C(OC(=O)C)C5O)C)=C(OC)C3O)C</smiles> <smiles>O1C([C@H](O)C(OC(=O)C)[C@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5O[C@H]([C@H](O)C(OC(=O)C)C5O)C)=C(OC)C3O)C</smiles> is 6-Methoxykaempferol 3,7-bis(3-acetylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C=1(C2=C(C=C(C1Cl)O)OC(C3=C2C=C(C=C3O)OC)=O)C</smiles> <smiles>C=1(C2=C(C=C(C1Cl)O)OC(C3=C2C=C(C=C3O)OC)=O)C</smiles> is A benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1, chloro group at position 2, hydroxy groups at positions positions 3 and 7, and by a methoxy group at position 9. It has the role of antimicrobial agent . It has the role of antifungal agent . It has the role of fungal metabolite . Its functional parent is 6H-dibenzo[b,d]pyran-6-one . It is also related to or classified as delta-lactone  .   It is also related to or classified as organochlorine compound  . It is also related to or classified as organic hydroxy compound , aromatic ether , benzochromenone .


The molecule <smiles>O(C(=O)C/C=C\CC)C</smiles> <smiles>O(C(=O)C/C=C\CC)C</smiles> is Methyl (Z)-3-hexenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCCOC3CC3)C=C2)=C1</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCCOC3CC3)C=C2)=C1</smiles> is A C-glycosyl comprising of beta-D-glucose in which the anomeric hydroxy group is replaced by a 4-chloro-3-({4-[2-(cyclopropyloxy)ethoxy]phenyl}methyl)phenyl group. It is a sodium-glucose co-transporter 2 (SGLT2) inhibitor indicated as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has the role of hypoglycemic agent . It has the role of antihypertensive agent . It has the role of sodium-glucose transport protein subtype 2 inhibitor . It is also related to or classified as C-glycosyl compound , aromatic ether , diether , cyclopropanes , monochlorobenzenes .


The molecule <smiles>C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)NS(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F</smiles> <smiles>C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)NS(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F</smiles> is an N-sulfonylcarboxamide that is N-(methylsulfonyl)benzamide in which the phenyl ring is substituted by a nitro group at position 2 and a 2-chloro-4-(trifluoromethyl)phenoxy group at position 5. A protoporphyrinogen oxidase inhibitor, it was specially developed for use (generally as the corresponding sodium salt, fomesafen-sodium) for post-emergence control of broad-leaf weeds in soya. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is a conjugate acid of fomesafen(1-) . It is also related to or classified as phenols  .   It is also related to or classified as organofluorine compound  .  It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as aromatic ether , C-nitro compound , monochlorobenzenes .


The molecule <smiles>C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O</smiles> is antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes. It has a role as an antibacterial drug, a bacterial metabolite, an anxiolytic drug and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a conjugate acid of a clavulanate.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)(C)C)C=3OC=C(C(=O)C3C(O)=C2)C4=CC(OC)=C(OC)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)(C)C)C=3OC=C(C(=O)C3C(O)=C2)C4=CC(OC)=C(OC)C=C4)CO</smiles> is 5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)CCC[C@]24CO4)COC(=O)C)OC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C(C3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C=CC2OC)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C(C3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C=CC2OC)CO</smiles> is Persicogenin 3'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=c1oc2ccccc2c2ccccc12</smiles> <smiles>O=c1oc2ccccc2c2ccccc12</smiles> is A benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has the role of plant metabolite . It is also related to or classified as benzochromenone .


The molecule <smiles>C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)[N-]S(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F</smiles> <smiles>C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)[N-]S(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F</smiles> is an organic nitrogen anion resulting from the removal of a proton from the N-sulfonylcarboxamide moiety of fomesafen. It is also related to or classified as organic nitrogen anion .


The molecule <smiles>CN1C2=CC=CC=C2C(C3=CC=CC=C31)C(=O)NCCC(=O)O</smiles> is a beta-alanine derivative obtained by formal condensation of the carboxy group of (10-methyl-9,10-dihydroacridin-9-yl)carboxylic acid with the amino group of beta-alanine. It has a role as a hapten. It is a member of acridines and a beta-alanine derivative.


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


The molecule <smiles>C=1(C2=C(C=C(C1Cl)OC)OC(C3=C2C=C(C=C3O)O)=O)C</smiles> <smiles>C=1(C2=C(C=C(C1Cl)OC)OC(C3=C2C=C(C=C3O)O)=O)C</smiles> is an organic heterotricyclic compound that is 6H-benzo[c]chromen-6-one substituted by a methyl group at position 1, chloro group at position 2, methoxy group at position 3, and by hydroxy groups at positions 7 and 9. It is a metabolite isolated from Hyalodendriella species. It has the role of fungal metabolite . Its functional parent is 6H-dibenzo[b,d]pyran-6-one .   It is also related to or classified as organochlorine compound  . It is also related to or classified as organic hydroxy compound , aromatic ether , benzochromenone , organic heterotricyclic compound .


The molecule <smiles>CC1=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O[C@H]4C[C@H](N5[C@@H](C1=NC2=O)[C@@](C(=O)NC5=O)(C)O)O[C@@H]4CO)O)O</smiles> is a single-stranded DNA oligonucleotide consisting of two thymidine molecules linked (3'->5') and also with a C6-C4 bond. It results from irradiation at 254 nm of normal dTpT (PDB entry: 1EHL).


The molecule <smiles>CCCC(=O)OP([O-])([O-])=O</smiles> <smiles>CCCC(=O)OP([O-])([O-])=O</smiles> is dianion of butanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1OC(COP(O)(=O)O)([C@H]([C@H]([C@@H]1O)O)O)O</smiles> <smiles>C1OC(COP(O)(=O)O)([C@H]([C@H]([C@@H]1O)O)O)O</smiles> is A ketohexose monophosphate that is D-tagatopyranose in which the phosphono substituent is located at position 1. Its functional parent is D-tagatopyranose . It is a conjugate acid of D-tagatopyranose 1-phosphate(2-) . It is also related to or classified as ketohexose monophosphate .


The molecule <smiles>C[C@@H]1O[C@@H](C[C@](C)(N)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@](C)(N)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-4-epi-vancosamine as the sugar component. It is a conjugate acid of dTDP-beta-L-4-epi-vancosamine(1-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane containing 28 carbon atoms. It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>C[Pb](C)(C)C</smiles> <smiles>C[Pb](C)(C)C</smiles> is tetramethyllead. It has the role of NMR chemical shift reference compound . It is also related to or classified as organolead compound .


The molecule <smiles>C([C@@H](C(=O)O)NC(=O)CN)O</smiles> is a dipeptide composed of glycine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-serine.


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 (2R,3S)-configuration. It has the role of metabolite . It is also related to or classified as taxifolin  .


The molecule <smiles>[C@]12(CC[C@@]([C@@]1(CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)[H])([H])[C@@](CO)(O)C)C</smiles> <smiles>[C@]12(CC[C@@]([C@@]1(CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)[H])([H])[C@@](CO)(O)C)C</smiles> is A meroterpenoid found in Guignardia and Fusarium species and shown to exhibit inhibitory activity against Candida albicans growth. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as primary alcohol  .    It is also related to or classified as tertiary alcohol  . It is also related to or classified as triol , organic heterotetracyclic compound , meroterpenoid , organic hydroxy compound .


The molecule <smiles>O1C23C4C5(C(C2C(C(O)CC3O)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(C(O)CC3O)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> is Gibberellin A55. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an EpETE(1-) that is the conjugate base of (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid.


The molecule <smiles>O(CC(N)C)C1=C(C=C(O)C=C1C)C</smiles> <smiles>O(CC(N)C)C1=C(C=C(O)C=C1C)C</smiles> is p-hydroxymexiletine. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)CO)O)CO)O)O)O</smiles> is a branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3), to each N-acetyl-beta-D-glucosamine residue of which is also linked an alpha-L-fucosyl residue, (1->4)-linked to the reducing-end residue and (1->3)-linked to the mid-chain one. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[Lu+3]</smiles> <smiles>[Lu+3]</smiles> is lutetium(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as lutetium molecular entity .


The molecule <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C=4C2=CC=CC4O)=CC(=C1CC=5C(=O)OC([C@@H]6C7=C(C(O)=CC=C7)C(=O)C[C@]6(O)C8=CC=CC=C8)=CC5O)O</smiles> <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C=4C2=CC=CC4O)=CC(=C1CC=5C(=O)OC([C@@H]6C7=C(C(O)=CC=C7)C(=O)C[C@]6(O)C8=CC=CC=C8)=CC5O)O</smiles> is Wailupemycin I. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C(CCN(CCCN)CCCN)CNCCCN</smiles> is a polyazaalkane that is spermine in which the amino hydrogen at postion 4 is replaced by a 3-aminopropyl group It has a role as a bacterial metabolite. It is a polyazaalkane, a primary amino compound and a tertiary amino compound. It derives from a spermine. It is a conjugate acid of a N(4)-aminopropylspermine(5+).


The molecule <smiles>C1=CC=CC=C1C[C@@H](C(O)=O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl</smiles> <smiles>C1=CC=CC=C1C[C@@H](C(O)=O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl</smiles> is A synthetic phenylalanine derivative consisting of a 1:1 diatereoisomeric mixture of ochratoxin A and its isochromenyl C-3 epimer. It has the role of hapten . It is also related to or classified as (S)-(+)-allantoin  . It is also related to or classified as monocarboxylic acid amide  .   It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as isochromanes , diastereoisomeric mixture , phenylalanine derivative .


The molecule <smiles>CC1=C(C=CC(=C1)CN2C=NC3=C2C[C@H](N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C</smiles> is an imidazopyridine consisting of 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine having 4-(dimethylamino)-3-methylbenzyl, diphenylacetyl and carboxy and groups at positions 1, 5 and 6 respectively It has a role as a vasoconstrictor agent, an endothelin receptor antagonist and an angiotensin receptor antagonist.


The molecule <smiles>OC(=O)CC(N)CCC</smiles> <smiles>OC(=O)CC(N)CCC</smiles> is 3-Aminocaproic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H]2CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O2)O)O)C(=O)[O-].[Na+]</smiles> is the sodium salt of a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It contains an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone.


The molecule <smiles>CC(C)=CCc1c([O-])cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O</smiles> <smiles>CC(C)=CCc1c([O-])cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O</smiles> is the oxoanion obtained by selective deprotonation of the 7-hydroxy group of kievitone; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(C(=O)O)O</smiles> is an alpha-hydroxy fatty acid formed from phytanic acid by bacterial cytochrome P450; and also formed in human peroxisomal disorders. It derives from a phytanic acid.


The molecule <smiles>C12=C3C(=CC=C1[C@]4(C5=C([C@@]2([C@H](CC3=O)O)[H])C=CC(=C5C(C[C@@H]4O)=O)O)[H])O</smiles> <smiles>C12=C3C(=CC=C1[C@]4(C5=C([C@@]2([C@H](CC3=O)O)[H])C=CC(=C5C(C[C@@H]4O)=O)O)[H])O</smiles> is an organic polycyclic compound that is 1,2,6b,7,8,12b-hexahydroperylene-3,9-dione which is substituted at positions 1, 4, 7, and 10 by hydroxy groups (the all-S isomer). It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organic polycyclic compound , aromatic ketone .


The molecule <smiles>CC1=CC=C(C=C1)S(O)(=O)=O.C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=N1</smiles> <smiles>CC1=CC=C(C=C1)S(O)(=O)=O.C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=N1</smiles> is an organosulfonate salt obtained by combining equimolar amounts of ritlecitinib and 4-toluenesulfonic acid. It is a kinase inhibitor, developed by Pfizer for the treatment of severe alopecia areata in adults and adolescents 12 years and older. It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . It has the role of antirheumatic drug . It has the role of dermatologic drug . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as organosulfonate salt .


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O</smiles> is dianion of CDP-3,6-dideoxy-D-mannose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C</smiles> <smiles>Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C</smiles> is dianion of alpha-ribazole 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1[C@H](C[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-3,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a CDP-3,6-dideoxy-alpha-D-glucose(2-).


The molecule <smiles>C1[C@]2([C@@]3([C@](CC1)(C(O[C@@H]3[C@H]([C@]4(C2=CC(OC4)=O)O)O)=O)C)[H])C</smiles> <smiles>C1[C@]2([C@@]3([C@](CC1)(C(O[C@@H]3[C@H]([C@]4(C2=CC(OC4)=O)O)O)=O)C)[H])C</smiles> is A tetracyclic diterpenoid that is decahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dionewhich is substituted by methyl groups at the 3a and 10b positions and by hydroxy groups at the 6 and 6a positions. A tetranorlabdane diterpenoid isolated from isolated from the solid fermentation products of Botryosphaeria sp. P483 that exhibits antifungal activity. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as organic heterotetracyclic compound , tetracyclic diterpenoid .


The molecule <smiles>C1=C(N=C[N-]1)C[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of histidinate(2-). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinate(1-). It is an enantiomer of a D-histidinate(2-).


The molecule <smiles>O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O</smiles> <smiles>O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O</smiles> is dicarboxylate anion of (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)CC3[C@H](O)[C@@H](O)[C@@]21O</smiles> <smiles>[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)CC3[C@H](O)[C@@H](O)[C@@]21O</smiles> is (9xi,14xi,25S)-cholestane-3beta,6beta,7alpha,8,15alpha,16beta,26-heptol. It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  .   It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as 8-hydroxy steroid , 6beta-hydroxy steroid , 26-hydroxy steroid .


The molecule <smiles>COc1cc(O)c2C(=O)[C@H](COc2c1)c1ccc(O)cc1OC</smiles> <smiles>COc1cc(O)c2C(=O)[C@H](COc2c1)c1ccc(O)cc1OC</smiles> is A  hydroxyisoflavanone that is (3S)-isoflavanone substituted by hydroxy groups at positions 5 and 4' and methoxy groups at positions 7 and 2' respectively. It has been isolated from Crotalaria lachnophora. It has the role of plant metabolite . Its functional parent is (3S)-isoflavanone . It is also related to or classified as hydroxyisoflavanone , methoxyisoflavanone .


The molecule <smiles>O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@H](O)[C@H](OC(=O)C)C5)[H])C)([C@@H](O)C3)[H])[H])(C2)[H])C)([C@@](O)([C@@]16OC([C@H](C6)C)(C)C)C)[H])[H]</smiles> <smiles>O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@H](O)[C@H](OC(=O)C)C5)[H])C)([C@@H](O)C3)[H])[H])(C2)[H])C)([C@@](O)([C@@]16OC([C@H](C6)C)(C)C)C)[H])[H]</smiles> is Hippurin-1. It is also related to or classified as steroid  . It is also related to or classified as oxaspiro compound .


The molecule <smiles>C1CC(=O)N(C1=O)OC(=O)C2=CC3=CC(=C(C(=C3OC2=O)F)O)F</smiles> is an N-hydroxysuccinimide ester derived from 6,8-difluoro-7-hydroxycoumarin-3-carboxylic acid (pacific blue). A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has a role as a fluorochrome. It is a hydroxycoumarin, an organofluorine compound and a N-hydroxysuccinimide ester. It derives from a pacific blue.


The molecule <smiles>ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@H]2C3=C(C(O)=CC(=C3C[C@@H]2C(O)(C)C)O)C=O</smiles> <smiles>ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@H]2C3=C(C(O)=CC(=C3C[C@@H]2C(O)(C)C)O)C=O</smiles> is (+)-pestalachloride E. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[C@@]12([C@@]3(C(=C[C@@H]4[C@@]2([H])[C@](CCC1)(C(O4)=O)C)C[C@](CC3)(CCOS(O)(=O)=O)C)[H])C</smiles> <smiles>[C@@]12([C@@]3(C(=C[C@@H]4[C@@]2([H])[C@](CCC1)(C(O4)=O)C)C[C@](CC3)(CCOS(O)(=O)=O)C)[H])C</smiles> is an organic heterotetracyclic compound that is isopimarane in which a hydrogen at position 2 of the 13-ethyl substituent has been replaced by a (sulfooxy) group, a double bond has been introduced at the 7-8 position, and the beta-methyl group at position 4 has been oxidised to the corrsponding carboxy group and coupled to position 6 to give a gamma-lactone. Isolated from an avendophytic fungus, Xylaria sp. YM 311647, obtained from Azadirachta indica, it shows potent inhibitory activity against C. albicans and Pyricularia oryzae. It has the role of antifungal agent . It has the role of fungal metabolite .   It is also related to or classified as diterpene  . It is also related to or classified as gamma-lactone  . It is also related to or classified as isopimarane diterpenoid , organic sulfate , organic heterotetracyclic compound .


The molecule <smiles>C(CNC(=O)N)C(=O)O</smiles> is a beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has a role as a metabolite and a mouse metabolite. It derives from a propionic acid. It is a conjugate acid of a N-carbamoyl-beta-alaninate.


The molecule <smiles>COC[C@@H]1[C@@H]([C@H]([C@@H](O1)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)OC)OC</smiles> is a member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a 2,3,4-tri-O-methyl-D-xylofuranosyl group. It is a member of cleistanthins and a monosaccharide derivative.


The molecule <smiles>CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1</smiles> <smiles>CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1</smiles> is A acetate salt obtained by combining motixafortide  with six molar equivalents of acetic acid. It is a drug that was approved for use in combination with filgrastim to mobilize hematopoietic stem cells for collection and subsequent autologous transplantation in patients with multiple myeloma. It has the role of C-X-C chemokine receptor type 4 antagonist . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as acetate salt .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA(4-).


The molecule <smiles>C1=CC=CC=C1C[C@@H](C(NCCCCCC(O)=O)=O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl</smiles> <smiles>C1=CC=CC=C1C[C@@H](C(NCCCCCC(O)=O)=O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl</smiles> is A synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid. It has the role of hapten . Its functional parent is ochratoxin A . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  .   It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as isochromanes , diastereoisomeric mixture , phenylalanine derivative .


The molecule <smiles>CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\C([O-])=O</smiles> <smiles>CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of phaseic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(CC[NH+]=C(N)N)C[NH+]=C(N)N</smiles> is dication of 1,4-diguanidinobutane arising from deprotonation of both guanidino groups; major species at pH 7.3. It is a conjugate acid of a 1,4-diguanidinobutane.


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[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2OC)C3=CC=C(O)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2OC)C3=CC=C(O)C=C3</smiles> is Naringenin 5-methyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2]</smiles> is a hydrate that is the hexahydrate form of copper(2+) sulfate. It is a hydrate and a metal sulfate. It contains a copper(II) sulfate.


The molecule <smiles>C=1(C(CCC1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC(O)=O</smiles> <smiles>C=1(C(CCC1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC(O)=O</smiles> is A member of the class of prostaglandins A that is prosta-5,8(12),13,17-tetraen-1-oic acid carrying oxo and hydsroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has the role of xenobiotic metabolite . It has the role of rat metabolite . It is a conjugate acid of prostaglandin B3(1-) . It is also related to or classified as prostaglandins B  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>SC(CC(OC)=O)C</smiles> <smiles>SC(CC(OC)=O)C</smiles> is Methyl 3-mercaptobutanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C1(=CC(=C(C=C1)OCC(C)C)C#N)C2=NC(=C(S2)C(=O)O)C</smiles> <smiles>C1(=CC(=C(C=C1)OCC(C)C)C#N)C2=NC(=C(S2)C(=O)O)C</smiles> is A 1,3-thiazolemonocarboxylic acid that is 4-methyl-1,3-thiazole-5-carboxylic acid which is substituted by a 3-cyano-4-(2-methylpropoxy)phenyl group at position 2. It is an orally-active, potent, and selective xanthine oxidase inhibitor used for the treatment of chronic hyperuricaemia in patients with gout. It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as aromatic ether , 1,3-thiazolemonocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the N-acyl group is specified as (13Z)-docosenoyl. It has a role as a mouse metabolite. It derives from an erucic acid.


The molecule <smiles>CC1NC(=O)NC1CCCCCC(O)=O</smiles> <smiles>CC1NC(=O)NC1CCCCCC(O)=O</smiles> is A hexanoic acid having a 5-methyl-2-oxoimidazolidin-4-yl group at the 6-position. It has the role of Escherichia coli metabolite . Its functional parent is hexanoic acid . It is a conjugate acid of dethiobiotin(1-) . It is also related to or classified as monocarboxylic acid , ureas , imidazolidinone .


The molecule <smiles>OS(=O)(=O)S(=O)(=O)[O-]</smiles> is a sulfur oxoanion. It is a conjugate base of a dithionic acid. It is a conjugate acid of a dithionate(2-).


The molecule <smiles>OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O</smiles> <smiles>OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O</smiles> is A member of the class of  barbiturates that is barbituric acid substituted by cyclohexyl groups at positions 1 and 3, and by a (carboxymethyl)aminocarbonyl group at position 5. It is an inhibitor of hypoxia-inducible factor prolyl hydroxylase developed by GlaxoSmithKline for the treatment of anaemia in patients with chronic kidney disease. It has the role of EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor . It has the role of antiviral agent . It has the role of anti-anaemic agent . It is also related to or classified as N-acylglycine  . It is also related to or classified as barbiturates  .  It is also related to or classified as secondary carboxamide  . It is also related to or classified as oxo monocarboxylic acid .


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)/C)C</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at position 7 and 4' and a geranyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>O1[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(CO)=O)[C@@H](O)C[C@]1(O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H](OC(O)[C@@H]([C@H]3O)O)CO)O[C@@H]([C@@H]2O)CO)O)C(=O)O</smiles> <smiles>O1[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(CO)=O)[C@@H](O)C[C@]1(O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H](OC(O)[C@@H]([C@H]3O)O)CO)O[C@@H]([C@@H]2O)CO)O)C(=O)O</smiles> is an amino trisaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->3) to a lactose moiety. It has the role of mammalian metabolite . It is also related to or classified as amino trisaccharide .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)O)I</smiles> is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of glycine. It is a N-acylglycine, an organoiodine compound and a member of benzamides. It is a conjugate acid of a 2-iodohippurate.


The molecule <smiles>O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> <smiles>O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-isoconazole and nitric acid. It is also related to or classified as organic nitrate salt .


The molecule <smiles>O(C(CC(OC(=O)C)CCC)CCC1=CC(OC)=C(O)C=C1)C(=O)C</smiles> <smiles>O(C(CC(OC(=O)C)CCC)CCC1=CC(OC)=C(O)C=C1)C(=O)C</smiles> is [4]-Gingerdiol 3,5-diacetate. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[O][Si]([O-])=O</smiles> <smiles>[O][Si]([O-])=O</smiles> is trioxidosilicate(.1-). It is also related to or classified as silicon oxide , inorganic radical anion .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)N</smiles> is a secondary carboxamide resulting from acetylation of one of the amino groups of dapsone. It is a sulfone, an anilide, a secondary carboxamide and a member of acetamides. It derives from a dapsone.


The molecule <smiles>O1[C@@](CC(=O)C=2C1=CC(OC)=CC2O)(C=3C(O)=CC=CC3)[H]</smiles> <smiles>O1[C@@](CC(=O)C=2C1=CC(OC)=CC2O)(C=3C(O)=CC=CC3)[H]</smiles> is Dihydroechioidinin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CNC(=S)[S-]</smiles> <smiles>CNC(=S)[S-]</smiles> is A dithiocarbamate anion resulting from the deprotonation of the thiol group of metam. It has the role of proinsecticide . It has the role of profungicide . It has the role of proherbicide . It has the role of pronematicide .  It is also related to or classified as dithiocarbamate anions  . It is also related to or classified as organosulfur insecticide .


The molecule <smiles>C=1(C(CCC1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC([O-])=O</smiles> <smiles>C=1(C(CCC1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .