The molecule <smiles>[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O</smiles> is A nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasing nitric oxide to open blood vessels and so alleviate heart pain. It has the role of vasodilator agent . It has the role of xenobiotic . It has the role of prodrug . It has the role of nitric oxide donor . It has the role of muscle relaxant . It has the role of explosive . It has the role of tocolytic agent . It is also related to or classified as nitroglycerol .


The molecule <smiles>CN(CCCl)CCCl</smiles> <smiles>CN(CCCl)CCCl</smiles> is mechlorethamine. It has the role of alkylating agent . It is also related to or classified as organochlorine compound  . It is also related to or classified as nitrogen mustard .


The molecule <smiles>[H]C(=NO)C(C)(C)SC</smiles> <smiles>[H]C(=NO)C(C)(C)SC</smiles> is the oxime resulting from the formal condensation of 2-methyl-2-(methylsulfanyl)propanal with hydroxylamine. Addition of the oxime group to methyl isocyanate forms the final step in the synthesis of the systemic insecticide aldicarb. It is also related to or classified as aliphatic aldoxime  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>[O-]C(CC/C=C\C/C=C\CC(/C=C\C=C/C=C/[C@H](C/C=C\CC)OO)OO)=O</smiles> <smiles>[O-]C(CC/C=C\C/C=C\CC(/C=C\C=C/C=C/[C@H](C/C=C\CC)OO)OO)=O</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion .


The molecule <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=CC(O)=CC(=C1)O)C)C)C2=C(O)C=C(O)C=C2C[C@H](OC(=O)C[C@H](OC(=O)C3=C(O)C=C(O)C=C3C)C)C</smiles> <smiles>O=C(O[C@@H](CC(=O)O[C@@H](CC1=CC(O)=CC(=C1)O)C)C)C2=C(O)C=C(O)C=C2C[C@H](OC(=O)C[C@H](OC(=O)C3=C(O)C=C(O)C=C3C)C)C</smiles> is Hansforester A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(OC)=C(O)C=C4)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(OC)=C(O)C=C4)C</smiles> is Limocitrin 3-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][N+]1(CCOCC1)CCS([O-])(=O)=O</smiles> <smiles>[H][N+]1(CCOCC1)CCS([O-])(=O)=O</smiles> is A Good's buffer substance, pKa = 6.15 at 20 degreeC. It is a conjugate acid of 2-(N-morpholino)ethanesulfonate . It is also related to or classified as zwitterion  . It is also related to or classified as MES .


The molecule <smiles>CN\C(NCCSCc1nc[nH]c1C)=N\C#N</smiles> <smiles>CN\C(NCCSCc1nc[nH]c1C)=N\C#N</smiles> is A member of the class of  guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a  H2-receptor antagonist that inhibits the production of acid in stomach. It has the role of analgesic . It has the role of H2-receptor antagonist . It has the role of anti-ulcer drug . It has the role of P450 inhibitor . It has the role of adjuvant . It is also related to or classified as nitrile  . It is also related to or classified as aliphatic sulfide , guanidines , imidazoles .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)=C(O)C=CC2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)=C(O)C=CC2)CO</smiles> is 5,2',6'-Trihydroxy-6,7-dimethoxyflavone 2'-glucoside. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCC</smiles> <smiles>CCCCCCCC</smiles> is A straight chain alkane composed of 8 carbon atoms. It has the role of xenobiotic . It is also related to or classified as alkane  .


The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)NCCCC)(C)C)C([O-])=O.[Na+]</smiles> <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)NCCCC)(C)C)C([O-])=O.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of amoxicilloyl-butylamine. It is also related to or classified as organic sodium salt .


The molecule <smiles>O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(OC3OC(C)C(O)C(O)C3O)CC2(C)C)C)C)C)C)C)C(C)(C)CC1OC4OC(C)C(O)C(O)C4O)C</smiles> <smiles>O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(OC3OC(C)C(O)C(O)C3O)CC2(C)C)C)C)C)C)C)C(C)(C)CC1OC4OC(C)C(O)C(O)C4O)C</smiles> is A carotenone that is astaxanthin in which the 3S and 3'S-hydroxy groups are replaced by alpha-D-rhamnosyl groups. It has the role of bacterial metabolite . Its functional parent is astaxanthin .  It is also related to or classified as alpha-D-rhamnoside  . It is also related to or classified as carotenone .


The molecule <smiles>Cc1ccc(cc1)S(O)(=O)=O.NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> <smiles>Cc1ccc(cc1)S(O)(=O)=O.NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of hepatotoxic agent . It has the role of topoisomerase IV inhibitor . It has the role of DNA synthesis inhibitor . It is also related to or classified as racemate .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\S(O)(=O)=O)/CCC=CS(=O)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\S(O)(=O)=O)/CCC=CS(=O)C</smiles> is A glucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 1-(methylsulfinyl)-5-[(sulfooxy)imino]pent-1-en-5-yl group at the anomeric sulfur. Its functional parent is gluconapin . It is a conjugate acid of glucoraphenin(1-) . It is also related to or classified as sulfoxide  . It is also related to or classified as glucosinolic acid  .


The molecule <smiles>CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O</smiles> <smiles>CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O</smiles> is the carbohydrate acid derivative anion formed by loss of 10 protons from the carboxy and sulfoamino groups of fondaparinux. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)NCCCC)(C)C)C([O-])=O</smiles> <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)NCCCC)(C)C)C([O-])=O</smiles> is A thiazolidinemonocarboxylate formed by proton loss from the carboxy group of amoxicilloyl-butylamine. It is also related to or classified as thiazolidinemonocarboxylate .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCC([C@H]4[C@H]1[C@@H]5O[C@H]4C=6C5=C(O)C(O)=C(O)C6C)=O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCC([C@H]4[C@H]1[C@@H]5O[C@H]4C=6C5=C(O)C(O)=C(O)C6C)=O)C)C)CC(C)C</smiles> is Asperchalasine I. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>O(C1OC=C(C2C1C(O)(C=C2)COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)=O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> <smiles>O(C1OC=C(C2C1C(O)(C=C2)COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)=O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> is Vaccinoside. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(O)=O</smiles> <smiles>COc1cc(cc(OC)c1O)\C=C\C(O)=O</smiles> is A sinapic acid in which the double bond has trans-configuration. It has the role of MALDI matrix material . It has the role of plant metabolite . It is a conjugate acid of trans-sinapate . It is also related to or classified as sinapic acid  .


The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)O)(C)C)C([O-])=O.[Na+]</smiles> <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)O)(C)C)C([O-])=O.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of amoxicilloic acid. It is also related to or classified as organic sodium salt .


The molecule <smiles>O=C1C(C(=O)NC(=O)CC(C)C)=CN(CCO)C(=C1)[C@@H](O)C2=CC=CC=C2</smiles> <smiles>O=C1C(C(=O)NC(=O)CC(C)C)=CN(CCO)C(=C1)[C@@H](O)C2=CC=CC=C2</smiles> is Penipyridone F. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>O=C(O)/C(=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](CO)[C@@H]([C@H]2C)O)/C</smiles> <smiles>O=C(O)/C(=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](CO)[C@@H]([C@H]2C)O)/C</smiles> is Trichodermic acid A. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CS(O)(=O)=O.CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1</smiles> <smiles>CS(O)(=O)=O.CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1</smiles> is A methanesulfonate (mesylate) salt that is the monomesylate salt of imatinib. Used for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has the role of anticoronaviral agent . It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of apoptosis inducer . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>[As](=O)(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(O)=O)(C)C</smiles> <smiles>[As](=O)(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(O)=O)(C)C</smiles> is 21-dimethylarsinoyl-(7Z, 10Z,13Z,16Z,19Z)-heneicosapentaenoic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]1(CC)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C</smiles> <smiles>[H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]1(CC)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C</smiles> is A spiroketal, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotozoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle. It has the role of ionophore . It has the role of antifungal agent . It has the role of coccidiostat . It is also related to or classified as monocarboxylic acid , polyether antibiotic , cyclic hemiketal , spiroketal .


The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)O)(C)C)C([O-])=O</smiles> <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)O)(C)C)C([O-])=O</smiles> is A   thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is also related to or classified as thiazolidinemonocarboxylate .


The molecule <smiles>O1[C@]2(C=C[C@H]3C[C@@](O)(C)CC[C@@H]3[C@]2([C@@H](O)CC1)C)C</smiles> <smiles>O1[C@]2(C=C[C@H]3C[C@@](O)(C)CC[C@@H]3[C@]2([C@@H](O)CC1)C)C</smiles> is Libertalide F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C([O-])C([NH3+])CCCNC(=[NH2+])N(C)C</smiles> <smiles>O=C([O-])C([NH3+])CCCNC(=[NH2+])N(C)C</smiles> is an alpha-amino-acid cation that is the conjugate acid of N(omega),N(omega)-dimethyl-L-arginine, arising from deprotonation of the carboxy group and protonation of the primary amino and imino groups; major species at pH 7.3. It is a conjugate acid of N(omega),N(omega)-dimethyl-L-arginine . It is also related to or classified as dimethylargininium(1+) .


The molecule <smiles>O1C([C@@H](O)C(O)[C@@H](OC(=O)C)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)C(O)[C@@H](OC(=O)C)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO</smiles> is Isorhamnetin 3-(2''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C=1(C=2SC=CN2)C=3C(=CC=CC3)NC1</smiles> <smiles>C=1(C=2SC=CN2)C=3C(=CC=CC3)NC1</smiles> is an indole phytoalexin that is indole substituted at position 3 by a 1,3-thiazol-2-yl group. It has the role of metabolite . It is also related to or classified as indole phytoalexin , 1,3-thiazoles .


The molecule <smiles>Cl[Ni--](Cl)(Cl)Cl</smiles> <smiles>Cl[Ni--](Cl)(Cl)Cl</smiles> is tetrachloronickelate(2-). It is also related to or classified as nickel coordination entity , perchlorometallate anion .


The molecule <smiles>O=C(NC1=NC=C(Cl)C=C1)CSC2=NC3=CC=CC=C3N2</smiles> <smiles>O=C(NC1=NC=C(Cl)C=C1)CSC2=NC3=CC=CC=C3N2</smiles> is dCeMM3 (Compound 3) is a glue degrader. dCeMM3 induces ubiquitination and degradation of cyclin K by prompting an interaction of CDK12-cyclin K with a CRL4B ligase complex. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(OS([O-])(=O)=O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(OS([O-])(=O)=O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-sulfate, obtained by deprotonation of the sulfo group. Its functional parent is 2-hydroxy-17beta-estradiol . It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>COc1ccc2[nH]cc(CCN(C)C)c2c1</smiles> <smiles>COc1ccc2[nH]cc(CCN(C)C)c2c1</smiles> is A tryptamine alkaloid that is N,N-dimethyltryptamine substituted by a methoxy group at position 5. It has the role of hallucinogen . It has the role of plant metabolite . Its functional parent is bufotenin . It is also related to or classified as aromatic ether , tryptamine alkaloid , tertiary amino compound .


The molecule <smiles>O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])([O-])=O</smiles> <smiles>O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])([O-])=O</smiles> is hexaanion of 1D-myo-inositol 1,4,5-trisphosphate arising from glabal deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>O(C=1C=2C(CN)=CNC2C=CC1)C</smiles> <smiles>O(C=1C=2C(CN)=CNC2C=CC1)C</smiles> is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 4 has been replaced by a methoxy group. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as aromatic ether , aminoalkylindole .


The molecule <smiles>CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H](C(C)=O)O)O)O)C)O)O)C</smiles> <smiles>CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H](C(C)=O)O)O)O)C)O)O)C</smiles> is A pentol that is 12,16-dimethylicosan-2-one in which the five hydroxy substituents are located at positions 3, 5, 10, 14 and 15. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as ketone  . It is also related to or classified as secondary alcohol  . It is also related to or classified as pentol  .


The molecule <smiles>FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F</smiles> <smiles>FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F</smiles> is perfluoro-N-ethylpiperidine. Its functional parent is N-ethylpiperidine . It is also related to or classified as organofluorine compound  .


The molecule <smiles>CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO</smiles> <smiles>CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO</smiles> is A fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has the role of anti-inflammatory drug . It has the role of antipruritic drug . It is also related to or classified as primary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .     It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 21-hydroxy steroid , 20-oxo steroid , organic heteropentacyclic compound , fluorinated steroid , cyclic ketal .


The molecule <smiles>O=C1O[C@@]2(C=C[C@H]3C[C@@](O)(C)CC[C@@H]3[C@@]2(C)[C@H](C1)O)C</smiles> <smiles>O=C1O[C@@]2(C=C[C@H]3C[C@@](O)(C)CC[C@@H]3[C@@]2(C)[C@H](C1)O)C</smiles> is Libertalide E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]([C@H]1C(=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)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)CC(=O)N)C(C)C)CC5=CN=CN5)CC(=O)N)CC6=CC=CC=C6)O</smiles> is a homodetic cyclic peptide composed of L-asparaginyl, L-phenylalanyl, L-prolyl, L-threonyl, L-histidyl and L-valyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.


The molecule <smiles>CC(N)CC(N)C(O)=O</smiles> <smiles>CC(N)CC(N)C(O)=O</smiles> is A diamino acid consisting of pentanoic acid having the amino substituents placed in the 2- and 4-positions. It is a conjugate acid of 2,4-diaminopentanoate . It is also related to or classified as diamino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a single beta-D-glucuronic acid residue attached at position 17. It has the role of human urinary metabolite . Its functional parent is 17beta-hydroxy-5alpha-androstan-3-one . It is a conjugate acid of 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)(1-) . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as steroid glucosiduronic acid .


The molecule <smiles>C12=C(C=C(C(=C1)C)C)N(C=3C(=N2)C(NC(N3)=O)=O)C[C@@H]([C@H](O)[C@H](O)COP(O)([O-])=O)O.[Na+]</smiles> <smiles>C12=C(C=C(C(=C1)C)C)N(C=3C(=N2)C(NC(N3)=O)=O)C[C@@H]([C@H](O)[C@H](O)COP(O)([O-])=O)O.[Na+]</smiles> is riboflavin sodium phosphate. Its functional parent is riboflavin . It is also related to or classified as vitamin B2 , ribitol phosphate .


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


The molecule <smiles>O=C1O[C@@]2(C=C[C@H]3C[C@@](O)(C)CC[C@@H]3[C@@]2(C)CC1)C</smiles> <smiles>O=C1O[C@@]2(C=C[C@H]3C[C@@](O)(C)CC[C@@H]3[C@@]2(C)CC1)C</smiles> is Libertalide D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1C=CC(=O)N1CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45</smiles> <smiles>O=C1C=CC(=O)N1CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45</smiles> is N-(2-ferrocenylethyl)maleimide. Its functional parent is maleimide . It is also related to or classified as pyrroles , ferrocenes , maleimides .


The molecule <smiles>CCCCCCCCC(=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>CCCCCCCCC(=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 medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of nonanoic acid. Its functional parent is coenzyme A . Its functional parent is nonanoic acid . It is a conjugate acid of nonanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as medium-chain fatty acyl-CoA .


The molecule <smiles>O(C(CC(OCCCC)=O)(CC(OCCCC)=O)C(OCCCC)=O)C(=O)C</smiles> <smiles>O(C(CC(OCCCC)=O)(CC(OCCCC)=O)C(OCCCC)=O)C(=O)C</smiles> is Acetyl tributyl citrate. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O[C@]1([C@H](CCCC1)CN)C2=CC(O)=CC=C2</smiles> <smiles>O[C@]1([C@H](CCCC1)CN)C2=CC(O)=CC=C2</smiles> is N,N,O-Tridesmethyltramadol.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(CC)O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(CC)O</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate . It is also related to or classified as hydroxydocosapentaenoate .


The molecule <smiles>C=1C=C(C=C2C1[C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3([C@@H](C2)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)[H])[H])O)C)[H])O</smiles> <smiles>C=1C=C(C=C2C1[C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3([C@@H](C2)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)[H])[H])O)C)[H])O</smiles> is A 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer. It has the role of antineoplastic agent . It has the role of estrogen receptor antagonist . It has the role of estrogen antagonist . It is also related to or classified as sulfoxide  . It is also related to or classified as 17beta-hydroxy steroid  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC(=CC6C5C[C@@H]4CC3)CC=C(C)C)C)(CC[C@@H]2O[C@@H]1C(O)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC(=CC6C5C[C@@H]4CC3)CC=C(C)C)C)(CC[C@@H]2O[C@@H]1C(O)(C)C)C</smiles> is 9-prenylpaxilline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)CCN)N</smiles> is an aromatic ketone that is aniline substituted at position 2 by a 3-aminopropanoyl group. It has a role as a metabolite. It is a substituted aniline, a primary amino compound and an aromatic ketone.


The molecule <smiles>OS(=O)(=O)CCN1CCOCC1</smiles> <smiles>OS(=O)(=O)CCN1CCOCC1</smiles> is A Good's buffer substance, pKa = 6.15 at 20 degreeC. It is a conjugate acid of 2-(N-morpholino)ethanesulfonate . It is also related to or classified as organosulfonic acid  . It is also related to or classified as MES .


The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2</smiles> <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2</smiles> is molybdopterin guanine dinucleotide. It is a conjugate acid of molybdopterin guanine dinucleotide(3-) . It is also related to or classified as molybdopterins , molybdopterin dinucleotide .


The molecule <smiles>O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O</smiles> <smiles>O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O</smiles> is A hexaric acid resulting from formal oxidative ring cleavage of galactose. It has the role of human metabolite . It is a conjugate acid of galactarate(1-) . It is a conjugate acid of galactaric acid anion . It is also related to or classified as hexaric acid .


The molecule <smiles>C=1(C(=CC=C(C1)C(C(O)=O)O)O)CC=C(C)C</smiles> <smiles>C=1(C(=CC=C(C1)C(C(O)=O)O)O)CC=C(C)C</smiles> is A 2-hydroxy monocarboxylic acid that is mandelic acid carrying dimethylallyl and hydroxy substituents at positions 3 and 4 respectively. Its functional parent is mandelic acid . It is a conjugate acid of 3-dimethylallyl-4-hydroxymandelate . It is also related to or classified as phenols  . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>O=C(N)[C@H]1OC(O)[C@H](NC(=O)C)[C@H]([C@@H]1O[C@H]2OC[C@H](NC(=O)C)[C@@H]([C@H]2NC(=O)C)NC(=O)C)NC(=O)C</smiles> <smiles>O=C(N)[C@H]1OC(O)[C@H](NC(=O)C)[C@H]([C@@H]1O[C@H]2OC[C@H](NC(=O)C)[C@@H]([C@H]2NC(=O)C)NC(=O)C)NC(=O)C</smiles> is 2,3,4-triacetamido-2,3,4-trideoxy-L-arabinose. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C([O-])=O)CCCC/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1</smiles> <smiles>C(C([O-])=O)CCCC/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate .   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as epoxydocosatetraenoate , docosanoid anion .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)OC([C@@H]1O)n1cnc(CC([O-])=O)c1</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)OC([C@@H]1O)n1cnc(CC([O-])=O)c1</smiles> is trianion of [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC(=O)C[As](O)(O)=O</smiles> <smiles>OC(=O)C[As](O)(O)=O</smiles> is an organoarsonic acid that is methylarsonic acid in which one of the hydrogens of the methyl group is replaced by a carboxy group. It is a conjugate acid of arsonoacetic acid anion . It is also related to or classified as organoarsonic acid , monocarboxylic acid .


The molecule <smiles>O=C1O[C@]2([C@]([C@@H]3[C@](O)(C[C@@](O)(C)CC3)[C@H]4[C@@H]2O4)(C)CC1)C</smiles> <smiles>O=C1O[C@]2([C@]([C@@H]3[C@](O)(C[C@@](O)(C)CC3)[C@H]4[C@@H]2O4)(C)CC1)C</smiles> is Libertalide H. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC(=O)\C=C\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1</smiles> <smiles>OC(=O)\C=C\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1</smiles> is A fumarate salt prepared from (S,S)-formoterol by reaction of one molecule of fumaric acid for every two molecules of (S,S)-formoterol. It is also related to or classified as fumarate salt .


The molecule <smiles>O=Nc1ccccc1</smiles> <smiles>O=Nc1ccccc1</smiles> is A nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene. It has the role of xenobiotic metabolite . Its functional parent is benzene . It is also related to or classified as benzenes , nitroso compound .


The molecule <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1</smiles> <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate .   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as epoxydocosatetraenoate , docosanoid anion .


The molecule <smiles>COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC</smiles> <smiles>COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC</smiles> is A berberine alkaloid that is 5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline substituted by methoxy groups at positions 9 and 10. It is also related to or classified as berberine alkaloid , aromatic ether , oxacycle , organic heteropentacyclic compound .


The molecule <smiles>O=C1O[C@]2([C@]([C@@H]3[C@H](C[C@@](O)(C)CC3)[C@H]4[C@@H]2O4)(C)CC1)C</smiles> <smiles>O=C1O[C@]2([C@]([C@@H]3[C@H](C[C@@](O)(C)CC3)[C@H]4[C@@H]2O4)(C)CC1)C</smiles> is Libertalide G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1</smiles> <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate .   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as epoxydocosatetraenoate , docosanoid anion .


The molecule <smiles>CN(N=O)C(N)=O</smiles> <smiles>CN(N=O)C(N)=O</smiles> is A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups. It has the role of alkylating agent . It has the role of mutagen . It has the role of carcinogenic agent . It has the role of teratogenic agent . It is also related to or classified as N-nitrosoureas .


The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2</smiles> <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2</smiles> is molybdopterin cytosine dinucleotide. It is a conjugate acid of molybdopterin cytosine dinucleotide(3-) . It is also related to or classified as thiol  . It is also related to or classified as molybdopterins , molybdopterin dinucleotide .


The molecule <smiles>CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1</smiles> <smiles>CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1</smiles> is coumaphos. It has the role of acaricide . It has the role of agrochemical . It has the role of avicide . It has the role of antinematodal drug . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . Its functional parent is chlorferron .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>C1CNCCN1</smiles> <smiles>C1CNCCN1</smiles> is an azacycloalkane that consists of a six-membered ring containing two nitrogen atoms at opposite positions. It has the role of anthelminthic drug . It is also related to or classified as piperazines , saturated organic heteromonocyclic parent , azacycloalkane .


The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)C(CC(CC)C)C)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)C(CC(CC)C)C)O)C(=O)O</smiles> is Squalestatin U2. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1</smiles> <smiles>COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1</smiles> is puromycin monoprotonated at the amino nitrogen. It is the predominant species at pH 7.3. It is a conjugate acid of puromycin . It is also related to or classified as organic cation .


The molecule <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1</smiles> <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1</smiles> is A docosanoid anion that is the conjugate base of (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate .   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as epoxydocosatetraenoate , docosanoid anion .


The molecule <smiles>CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45</smiles> <smiles>CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45</smiles> is ferrocene substituted on one of the cyclopentadienyl rings by an ethyl group. It is also related to or classified as ferrocenes .


The molecule <smiles>C1=CN=C(C=C1)C1=CC=CC=N1</smiles> <smiles>C1=CN=C(C=C1)C1=CC=CC=N1</smiles> is A bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'. It has the role of ferroptosis inhibitor . It has the role of chelator . It is also related to or classified as bipyridine  .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(O)=C(O)C(O)=C4)C=C(O)C2O)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(O)=C(O)C(O)=C4)C=C(O)C2O)C</smiles> is 6-Hydroxytricetin 5-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(=O)[C@@](O)(COP([O-])([O-])=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@@](O)(COP([O-])([O-])=O)[C@H](O)[C@H](O)CO</smiles> is dianion of D-hamamelose 2(1)-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>OC(=O)C(=O)Nc1ccccc1C(O)=O</smiles> <smiles>OC(=O)C(=O)Nc1ccccc1C(O)=O</smiles> is 2-(oxaloamino)benzoic acid. Its functional parent is anthranilic acid . It is also related to or classified as (oxaloamino)benzoic acid .


The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CC/C(=C/C(CC3=CC=CC=C3)C)/C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CC/C(=C/C(CC3=CC=CC=C3)C)/C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> is Squalestatin S5. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate .   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as epoxydocosapentaenoate , docosanoid anion .


The molecule <smiles>FC1(F)N(C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F</smiles> <smiles>FC1(F)N(C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F</smiles> is perfluoro-N-cyclohexylpyrrolidine. Its functional parent is N-cyclohexylpyrrolidine . It is also related to or classified as organofluorine compound  .


The molecule <smiles>[H]O[Mo](=O)(=O)O[H]</smiles> <smiles>[H]O[Mo](=O)(=O)O[H]</smiles> is molybdic acid. It is a conjugate acid of hydrogenmolybdate . It is also related to or classified as molybdenum oxoacid .


The molecule <smiles>OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O</smiles> <smiles>OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of L-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of fundamental metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is beta-D-GalpNAc-(1->4)-D-GlcpNAc with beta configuration at the reducing-end anomeric centre. It has the role of epitope . It is also related to or classified as beta-D-GalpNAc-(1->4)-D-GlcpNAc  .


The molecule <smiles>O=C1C2=C(O)C=3C(=C(OC)C=C(C3)OC)C(=C2COC1C)O[C@@H]4O[C@@H]([C@@H](OC)[C@@H]([C@H]4O)O)CO</smiles> <smiles>O=C1C2=C(O)C=3C(=C(OC)C=C(C3)OC)C(=C2COC1C)O[C@@H]4O[C@@H]([C@@H](OC)[C@@H]([C@H]4O)O)CO</smiles> is 10-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-hydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-4-one. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C=12C(C=3C=CC=CC3F)=NCC(N(C1C=CC(=C2)[N+](=O)[O-])C)=O</smiles> <smiles>C=12C(C=3C=CC=CC3F)=NCC(N(C1C=CC(=C2)[N+](=O)[O-])C)=O</smiles> is A 1,4-benzodiazepinone that is nitrazepam substituted by a methyl group at position 1 and by a fluoro group at position 2'. It is a potent hypnotic, sedative, and amnestic drug used to treat chronic insomnia. It has the role of anxiolytic drug . It has the role of sedative . It has the role of GABAA receptor agonist .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as 1,4-benzodiazepinone , C-nitro compound .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is Betanin. Its functional parent is betanidin .  It is also related to or classified as glycoside  . It is also related to or classified as betalain .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate .   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as epoxydocosapentaenoate , docosanoid anion .


The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-allose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1C(C=2C(=C3C(=CC2CC1(O)C)C=C(C=C3O)O)O)=O</smiles> <smiles>C1C(C=2C(=C3C(=CC2CC1(O)C)C=C(C=C3O)O)O)=O</smiles> is A member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one which carries a methyl group at position 3 and hydroxy groups at positions 3, 6, 8, and 9, respectively. It has the role of Aspergillus metabolite .  It is also related to or classified as polyketide  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as anthracenone , beta-hydroxy ketone .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 4 via a glycosidic linkage. It has the role of metabolite . Its functional parent is aklavinone . It is also related to or classified as methyl ester  . It is also related to or classified as p-quinones , deoxy hexoside , aminoglycoside , anthracycline antibiotic , tetracenequinones , monosaccharide derivative .


The molecule <smiles>O=C(NC1C(O)C(O)C(OC2OC(CCC2N)CN)C(C1)N)[C@@H](O)CCN</smiles> <smiles>O=C(NC1C(O)C(O)C(OC2OC(CCC2N)CN)C(C1)N)[C@@H](O)CCN</smiles> is AHB-Gentamine-C1a. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>NNc1nncc2ccccc12</smiles> <smiles>NNc1nncc2ccccc12</smiles> is the 1-hydrazino derivative of phthalazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has the role of vasodilator agent . It has the role of antihypertensive agent . It is also related to or classified as hydrazines  . It is also related to or classified as phthalazines , azaarene , ortho-fused heteroarene .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate .   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as epoxydocosapentaenoate , docosanoid anion .


The molecule <smiles>[H][C@@]12Oc3cc(OC)c4c5CCC(=O)c5c(=O)oc4c3[C@]1([H])[C@@]1([H])O[C@@]1([H])O2</smiles> <smiles>[H][C@@]12Oc3cc(OC)c4c5CCC(=O)c5c(=O)oc4c3[C@]1([H])[C@@]1([H])O[C@@]1([H])O2</smiles> is aflatoxin B1 exo-8,9-epoxide. It has the role of human metabolite . It is also related to or classified as aflatoxin .


The molecule <smiles>[Na+].[O-]Cl</smiles> <smiles>[Na+].[O-]Cl</smiles> is an inorganic sodium salt in which hypochlorite is the counterion. It is used as a bleaching and disinfecting agent and is commonly found in household bleach. It has the role of bleaching agent . It has the role of disinfectant . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>[C@]1(C(C(C(N1)=O)C(=O)C)=O)([C@H](CC)C)[H]</smiles> <smiles>[C@]1(C(C(C(N1)=O)C(=O)C)=O)([C@H](CC)C)[H]</smiles> is A member of the class of pyrrolidin-2-ones that is 5-(butan-2-yl)pyrrolidine-2,4-dione carrying an additional acetyl group at position 3. A mycotoxin produced by various plant pathogenic fungi. It has the role of mycotoxin . It has the role of protein synthesis inhibitor . It has the role of human urinary metabolite . It is a conjugate acid of tenuazonic acid(1-) .   It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as methyl ketone , beta-diketone .


The molecule <smiles>O[C@H]1C=C[C@@]2([C@H]3[C@]([C@@]4([C@H](/C(=C(\CCC=C(C)C)/C)/CC4)CC3)C)(C)CC[C@H]2C1(C)C)C</smiles> <smiles>O[C@H]1C=C[C@@]2([C@H]3[C@]([C@@]4([C@H](/C(=C(\CCC=C(C)C)/C)/CC4)CC3)C)(C)CC[C@H]2C1(C)C)C</smiles> is 3beta-hydroxy-4beta-methylfusida-17(20)(16, 21-cis), 24-diene (3beta-hydroxy-protosta-17(20)(16, 21-cis), 24-diene). It is also related to or classified as triterpenoid  .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate .   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as epoxydocosapentaenoate , docosanoid anion .


The molecule <smiles>COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O</smiles> <smiles>COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O</smiles> is A member of the class of 1,4-benzoquinones which is substituted by methoxy groups at positions 2 and 3, by a methyl group at positions 5, and by a 10-hydroxydecyl group at positions 6. Initially developed for the treatment of Alzheimer's disease, benefits were modest; it was subsequently found to be of benefit for the symptomatic treatment of Friedreich's ataxia. It has the role of ferroptosis inhibitor . It has the role of antioxidant . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as primary alcohol  .


The molecule <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is pheophytin a. It is a conjugate acid of pheophytin a(1-) . It is also related to or classified as pheophytin  .


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C6(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C6(C)C)[H])[H])C</smiles> is mogroside IIIE. It has the role of plant metabolite .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside .


The molecule <smiles>O1[C@H]2C(=NCC[C@@H]12)C(O)(C/C=C/C=C/C(=C/C=C/CC)/C)C</smiles> <smiles>O1[C@H]2C(=NCC[C@@H]12)C(O)(C/C=C/C=C/C(=C/C=C/CC)/C)C</smiles> is Nocarditriene.  It is also related to or classified as gitoxigenin  . It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C</smiles> <smiles>CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C</smiles> is A coumarin-derived antibiotic obtained from Streptomyces niveus. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of hepatoprotective agent . It has the role of Escherichia coli metabolite . It is a conjugate acid of novobiocin(1-) .  It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as phenols  . It is also related to or classified as hexoside  . It is also related to or classified as carbamate ester , hydroxycoumarin , monosaccharide derivative .


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)CO)C7(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)CO)C7(C)C)[H])[H])C</smiles> is mogroside VX. It has the role of plant metabolite .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside .


The molecule <smiles>C1C[C@@]2([C@@]([C@@]3([C@@]1(CC(C=C3)=O)[H])C)(CC[C@@]4(C(=O)CC[C@@]24[H])C)[H])[H]</smiles> <smiles>C1C[C@@]2([C@@]([C@@]3([C@@]1(CC(C=C3)=O)[H])C)(CC[C@@]4(C(=O)CC[C@@]24[H])C)[H])[H]</smiles> is A 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17. It has the role of human urinary metabolite . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3-oxo-Delta(1) steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>OC(=O)\C=C\CCCCCCCCCC</smiles> <smiles>OC(=O)\C=C\CCCCCCCCCC</smiles> is 3-n-decyl acrylic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[O-]C(=O)CN(CCOCCOCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> <smiles>[O-]C(=O)CN(CCOCCOCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is ethylene glycol bis(2-aminoethyl)tetraacetate. Its functional parent is ethylene glycol . It is also related to or classified as tetracarboxylic acid anion .


The molecule <smiles>CC(=O)N[C@@H](CSC1=CC=CC=C1)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CSC1=CC=CC=C1)C([O-])=O</smiles> is an S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-phenyl-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as S-substituted N-acetyl-L-cysteinate  .


The molecule <smiles>CCOC</smiles> <smiles>CCOC</smiles> is an ether that is the methyl ether derivative of ethanol. It has the role of Lewis base . Its functional parent is ethanol . It is also related to or classified as ether  .


The molecule <smiles>ClC(Cl)(CCC[C@H](OC(=O)C=1N=C([C@H](O)COC(=O)C[C@@H](O)[C@@H](NC(=O)CCC)CC(C)C)SC1)[C@@H](C(=O)O[C@H](C=2SC=C(N2)C(=O)OC)C(O)(C)C)C)C</smiles> <smiles>ClC(Cl)(CCC[C@H](OC(=O)C=1N=C([C@H](O)COC(=O)C[C@@H](O)[C@@H](NC(=O)CCC)CC(C)C)SC1)[C@@H](C(=O)O[C@H](C=2SC=C(N2)C(=O)OC)C(O)(C)C)C)C</smiles> is Lyngbyabellin P. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H]O[Mo]([O-])(=O)=O</smiles> <smiles>[H]O[Mo]([O-])(=O)=O</smiles> is A monovalent inorganic anion that consists of molybdic acid where one of the two OH groups has been deprotonated. It is a conjugate acid of molybdate . It is also related to or classified as molybdenum oxoanion , monovalent inorganic anion .


The molecule <smiles>C1=CC=C(C2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4Cl)C(C(=O)[O-])=[NH2+])C(C(=O)[O-])=[NH2+])Cl</smiles> <smiles>C1=CC=C(C2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4Cl)C(C(=O)[O-])=[NH2+])C(C(=O)[O-])=[NH2+])Cl</smiles> is A zwitterion that is derived from 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>F[Mo-4](F)(F)(F)(F)(F)(F)F</smiles> <smiles>F[Mo-4](F)(F)(F)(F)(F)(F)F</smiles> is octafluoromolybdate(4-). It is also related to or classified as molybdenum coordination entity , perfluorometallate anion .


The molecule <smiles>S(OC1C(O)(COC1OC2C(O)C(O)C(OC2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)C)CO)(O)(=O)=O</smiles> <smiles>S(OC1C(O)(COC1OC2C(O)C(O)C(OC2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)C)CO)(O)(=O)=O</smiles> is [2-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-4-hydroxy-4-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COCCO</smiles> <smiles>COCCO</smiles> is A hydroxyether that is ethanol substituted by a methoxy group at position 2. It has the role of solvent . It has the role of protic solvent . It is also related to or classified as glycol ether .


The molecule <smiles>[O-]S(=O)(=O)Oc1ccccc1</smiles> <smiles>[O-]S(=O)(=O)Oc1ccccc1</smiles> is A phenyl sulfate oxoanion resulting from the removal of a proton from the hydrogen sulfate group of phenyl hydrogen sulfate. Major structure at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>O=C/1N(O)[C@H](C(=O)N\C1=C/C2=CC=C(OC/C=C(/CC[C@H](O)C(O)(C)C)\C)C=C2)C</smiles> <smiles>O=C/1N(O)[C@H](C(=O)N\C1=C/C2=CC=C(OC/C=C(/CC[C@H](O)C(O)(C)C)\C)C=C2)C</smiles> is Janthinolide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC=CC2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4)C(C(=O)O)=N)C(C(=O)O)=N</smiles> <smiles>C1=CC=CC2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4)C(C(=O)O)=N)C(C(=O)O)=N</smiles> is A member of the class of indoles obtained by dimerisation of 2-imino-3-(indol-3-yl)propanoic acid. An intermediate in the biosynthesis of violacein. It has the role of bacterial metabolite . Its functional parent is 2-imino-3-(indol-3-yl)propanoic acid .  It is also related to or classified as ketimine  . It is also related to or classified as indoles , dicarboxylic acid .


The molecule <smiles>OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O</smiles> <smiles>OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O</smiles> is A Good's buffer substance, pKa = 6.8 at 20 degreeC. It is a conjugate acid of 2,2'-piperazine-1,4-diylbisethanesulfonate . It is also related to or classified as PIPES .


The molecule <smiles>C[C@H](OS([O-])(=O)=O)C([O-])=O</smiles> <smiles>C[C@H](OS([O-])(=O)=O)C([O-])=O</smiles> is an organosulfate oxoanion arising from deprotonation of the sulfo and carboxy groups of (S)-2-O-sulfolactic acid. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>COC(=O)CCC(N)C(O)=O</smiles> <smiles>COC(=O)CCC(N)C(O)=O</smiles> is A glutamic acid derivative that is glutamic acid in which the carboxy group at position 5 has been replaced by a methoxycarbonyl group.  It is also related to or classified as methyl ester  . It is also related to or classified as glutamic acid derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>Br[Au-](Br)(Br)Br</smiles> <smiles>Br[Au-](Br)(Br)Br</smiles> is tetrabromoaurate(1-). It is also related to or classified as gold coordination entity , perbromometallate anion .


The molecule <smiles>BrC1=C(OC)C(O)=C(O)C(=C1C)OC</smiles> <smiles>BrC1=C(OC)C(O)=C(O)C(=C1C)OC</smiles> is Alcalinaphenol E. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCCCC</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCCCC</smiles> is the 21-O-hexanoyl derivative of hydrocortisone. Its functional parent is cortisol . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as hexanoate ester  . It is also related to or classified as cortisol ester , glucocorticoid , 17alpha-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>C1CCC1</smiles> <smiles>C1CCC1</smiles> is cyclobutane.  It is also related to or classified as cycloalkane  . It is also related to or classified as cyclobutanes .


The molecule <smiles>C1=CC=CC2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4)C(C(=O)[O-])=[NH2+])C(C(=O)[O-])=[NH2+]</smiles> <smiles>C1=CC=CC2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4)C(C(=O)[O-])=[NH2+])C(C(=O)[O-])=[NH2+]</smiles> is A zwitterion that is derived from 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as zwitterion  .


The molecule <smiles>OC(=O)c1ccccc1[N+]([O-])=O</smiles> <smiles>OC(=O)c1ccccc1[N+]([O-])=O</smiles> is A nitrobenzoic acid carrying the nitro substituent at position 2. Its functional parent is benzoic acid . It is a conjugate acid of 2-nitrobenzoate . It is also related to or classified as nitrobenzoic acid .


The molecule <smiles>C[C@@H](OS(O)(=O)=O)C(O)=O</smiles> <smiles>C[C@@H](OS(O)(=O)=O)C(O)=O</smiles> is the (R)-enantiomer of 2-O-sulfolactic acid. It is a conjugate acid of (R)-2-O-sulfonatolactate(2-) . It is also related to or classified as 2-O-sulfolactic acid  .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO</smiles> is Chrysosplenin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(\C=C\c1ccccc1)c1ccccc1</smiles> <smiles>O=C(\C=C\c1ccccc1)c1ccccc1</smiles> is the trans-isomer of chalcone. It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor . It is also related to or classified as chalcone  .


The molecule <smiles>O=C1C2=C(O)C3=C(OC)C(=CC=C3C=C2C(=O)C4=C1CC[C@@](C4)(O)C)C</smiles> <smiles>O=C1C2=C(O)C3=C(OC)C(=CC=C3C=C2C(=O)C4=C1CC[C@@](C4)(O)C)C</smiles> is M-4. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC(OS(O)(=O)=O)C(O)=O</smiles> <smiles>CC(OS(O)(=O)=O)C(O)=O</smiles> is 2-O-sulfolactic acid. Its functional parent is rac-lactic acid . It is also related to or classified as carboxyalkyl sulfate .


The molecule <smiles>C(COP(=O)(O)O)(=O)[H]</smiles> <smiles>C(COP(=O)(O)O)(=O)[H]</smiles> is A member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a phospho group. Its functional parent is glycolaldehyde . It is a conjugate acid of glycolaldehyde phosphate(2-) . It is also related to or classified as aldehyde  . It is also related to or classified as monoalkyl phosphate .


The molecule <smiles>[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> <smiles>[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is A tetracarboxylic acid anion formed by deprotonation of all four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is also related to or classified as tetracarboxylic acid anion .


The molecule <smiles>COc1cc2CCn3c(cc4c(C=C)cncc4c3=O)-c2cc1O</smiles> <smiles>COc1cc2CCn3c(cc4c(C=C)cncc4c3=O)-c2cc1O</smiles> is A member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and vinyl substituents at positions 2, 3 and 12 respectively. It has the role of plant metabolite .  It is also related to or classified as phenols  .  It is also related to or classified as isoquinolinonaphthyridine  . It is also related to or classified as isoquinoline alkaloid , aromatic ether , benzopyridoquinolizidine derivative , olefinic compound .


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose consisting of D-glucose with undefined anomeric stereochemistry and an alpha-D-glucosyl residue attached at the 3-position. It is also related to or classified as glycosylglucose .


The molecule <smiles>CC(CO)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>CC(CO)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is an N-glycosylzeatin that is zeatin in which the hydrogen attached to the nitrogen at position 9 of the adenine moiety is replaced by a beta-D-ribofuranosyl group. It has the role of cytokinin . Its functional parent is N-ribosyl-N(6)-isopentenyladenine . It is also related to or classified as adenosines , N-glycosylzeatin .


The molecule <smiles>C=1(C=C(C(O)=CC1)O)C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O.S(O)(O)(=O)=O</smiles> <smiles>C=1(C=C(C(O)=CC1)O)C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O.S(O)(O)(=O)=O</smiles> is hexoprenaline sulfate. Its functional parent is hexoprenaline . It is also related to or classified as ethanolamine sulfate salt .


The molecule <smiles>C(COP(=O)([O-])[O-])(=O)[H]</smiles> <smiles>C(COP(=O)([O-])[O-])(=O)[H]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of glycolaldehyde phosphate; major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)CO)C6(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)CO)C6(C)C)[H])[H])C</smiles> is mogroside IVX. It has the role of plant metabolite .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside .


The molecule <smiles>S1C(C(NC(=O)C(N)CO)C1(C)C)(C)C</smiles> <smiles>S1C(C(NC(=O)C(N)CO)C1(C)C)(C)C</smiles> is 2-amino-3-hydroxy-N-(2,2,4,4-tetramethylthietan-3-yl)propanimidic acid. It is also related to or classified as saturated organic heteromonocyclic parent , organosulfur heterocyclic compound .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->6)-linkage. It has the role of metabolite . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as glycosylglucose .


The molecule <smiles>O=C1N[C@@H](C(=O)N(C1=CC2=CC=CC=C2)C)CCCO</smiles> <smiles>O=C1N[C@@H](C(=O)N(C1=CC2=CC=CC=C2)C)CCCO</smiles> is Pinodiketopiperazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactopyranose having D-configuration. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as D-galactose  . It is also related to or classified as galactopyranose  .


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


The molecule <smiles>FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F</smiles> <smiles>FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F</smiles> is perfluoro-1-methyladamantane. Its functional parent is 1-methyladamantane . It is also related to or classified as fluorocarbon  . It is also related to or classified as adamantanes .


The molecule <smiles>[O-]C(=O)c1ccccc1[N+]([O-])=O</smiles> <smiles>[O-]C(=O)c1ccccc1[N+]([O-])=O</smiles> is 2-nitrobenzoate. Its functional parent is benzoate . It is also related to or classified as nitrobenzoate .


The molecule <smiles>O=C1C(C(=O)N)=CN(CCO)C(=C1)[C@@H](OC(=O)C)C2=CC=CC=C2</smiles> <smiles>O=C1C(C(=O)N)=CN(CCO)C(=C1)[C@@H](OC(=O)C)C2=CC=CC=C2</smiles> is Penipyridone E. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>ClC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)C7(OC)CC[C@@]8([C@@]([C@]7(C5NC4=C1)C)(CC[C@H]9[C@@]8%10O[C@@H]%10[C@@H](O)[C@H](O9)C(=C)C)C)O</smiles> <smiles>ClC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)C7(OC)CC[C@@]8([C@@]([C@]7(C5NC4=C1)C)(CC[C@H]9[C@@]8%10O[C@@H]%10[C@@H](O)[C@H](O9)C(=C)C)C)O</smiles> is Penitrem H. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CN\C(NCCS(=O)Cc1nc[nH]c1C)=N\C#N</smiles> <smiles>CN\C(NCCS(=O)Cc1nc[nH]c1C)=N\C#N</smiles> is cimetidine S-oxide. Its functional parent is cimetidine . It is also related to or classified as sulfoxide  .


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 flavonoid oxoanion that is the conjugate base of (+)-taxifolin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@@H](O)C(O1)O)O)O)COS(O)(=O)=O</smiles> <smiles>[C@H]1([C@@H]([C@@H]([C@@H](O)C(O1)O)O)O)COS(O)(=O)=O</smiles> is A monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 6. Its functional parent is D-galactopyranose . It is also related to or classified as monosaccharide sulfate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is octacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has the role of plant metabolite . It is also related to or classified as ultra-long-chain primary fatty alcohol  . It is also related to or classified as fatty alcohol 28:0  .


The molecule <smiles>NCCCCNC(N)=N</smiles> <smiles>NCCCCNC(N)=N</smiles> is agmatine. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as guanidines , primary amino compound .


The molecule <smiles>O1C(=C[C@@]2(CCC[C@@]2([C@]13OC(C)(C)[C@@H](C3)O)C)C)C/C(=C/CC4=C(O)C(=CC(=C4)OC)C)/C</smiles> <smiles>O1C(=C[C@@]2(CCC[C@@]2([C@]13OC(C)(C)[C@@H](C3)O)C)C)C/C(=C/CC4=C(O)C(=CC(=C4)OC)C)/C</smiles> is (7S,11S,12S,14R)-4'-methoxyamentol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C(=C/C1=CC=C(C=C1)OC)\C=2C=C(C=C(C2)O)O</smiles> <smiles>C(=C/C1=CC=C(C=C1)OC)\C=2C=C(C=C(C2)O)O</smiles> is 4'-O-methyl-trans-resveratrol. Its functional parent is trans-resveratrol . It is also related to or classified as ether  .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O</smiles> is A pyridine nucleoside consisting of nicotinic acid with a beta-D-ribofuranosyl moiety at the 1-position. It has the role of mouse metabolite . Its functional parent is nicotinic acid . It is a conjugate acid of D-ribosylnicotinate . It is also related to or classified as pyridine nucleoside .


The molecule <smiles>ONc1ccccc1C(O)=O</smiles> <smiles>ONc1ccccc1C(O)=O</smiles> is an  aminobenzoic acid that is benzoic acid substutited by a hydroxyamino group at position 2. It has the role of bacterial metabolite . It is also related to or classified as aminobenzoic acid , hydroxylamines .


The molecule <smiles>Cl.COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C</smiles> <smiles>Cl.COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C</smiles> is A hydrochloride resulting from the reaction of (R,R)-tramadol with 1 molar equivalent of hydrogen chloride; the (R,R)-enantiomer of the racemic opioid analgesic tramadol hydrochloride, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. It has the role of opioid analgesic . It has the role of adrenergic uptake inhibitor . It has the role of serotonergic antagonist . It has the role of muscarinic antagonist . It has the role of nicotinic antagonist . It has the role of serotonin uptake inhibitor . It has the role of antitussive . It has the role of mu-opioid receptor agonist . It has the role of kappa-opioid receptor agonist . It has the role of NMDA receptor antagonist . It has the role of delta-opioid receptor agonist . It has the role of capsaicin receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>[NH3+]CCCCCC([O-])=O</smiles> <smiles>[NH3+]CCCCCC([O-])=O</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 6-aminohexanoate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C\C(CO)=C\CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>C\C(CO)=C\CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A 9-ribosylzeatin having cis-zeatin as the nucleobase. It has the role of cytokinin . It is also related to or classified as 9-ribosylzeatin  .


The molecule <smiles>F[Au-](F)(F)(F)(F)F</smiles> <smiles>F[Au-](F)(F)(F)(F)F</smiles> is hexafluoroaurate(1-). It is also related to or classified as gold coordination entity , perfluorometallate anion .


The molecule <smiles>O1[C@@H](N2C=C(C(=N)C=C2)C(=O)O)[C@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](N2C=C(C(=N)C=C2)C(=O)O)[C@H](O)[C@H](O)[C@H]1CO</smiles> is A pyridine nucleoside comprising 4-imino-1,4-dihydro-3-pyridinecarboxylic acid as the nucleobase having the beta-ribofuranosyl moiety attached at position 1. A toxin produced by poisonous mushrooms. It has the role of toxin . It has the role of fungal metabolite . Its functional parent is D-ribosylnicotinic acid . It is also related to or classified as imine  . It is also related to or classified as pyridinemonocarboxylic acid , pyridine nucleoside .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is an N-acyl-1-deoxy-4-hydroxysphinganine in which the acyl group on nitrogen is hexacosanoyl and in which C-1 is substituted by a cyclitolic [(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl] amino group. It is a synthetic analogue of the CD1d-presented agonist alpha-galactosylceramide. It has a role as an epitope. It is an amino cyclitol and a N-acyl-1-deoxy-4-hydroxysphinganine.


The molecule <smiles>OC1(O)C23N(CC1)C(=NC(C3N=C(N2)N)COC(=O)NO)N</smiles> <smiles>OC1(O)C23N(CC1)C(=NC(C3N=C(N2)N)COC(=O)NO)N</smiles> is N'-Hydroxysaxitoxin. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>CC1(CC(O)=O)OC(=O)C=C1</smiles> <smiles>CC1(CC(O)=O)OC(=O)C=C1</smiles> is A 5-oxo-2-furylacetic acid having a 4-methyl substituent. It is a conjugate acid of 4-carboxylatomethyl-4-methylbut-2-en-1,4-olide(1-) . It is also related to or classified as 5-oxo-2-furylacetic acid .


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C(=C5)O)O)O)[O-]</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C(=C5)O)O)O)[O-]</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as icosanoyl. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>[O-]C(=O)c1ccc(Cl)cc1</smiles> <smiles>[O-]C(=O)c1ccc(Cl)cc1</smiles> is A chlorobenzoate that is the conjugate base of 4-chlorobenzoic acid. It has the role of bacterial xenobiotic metabolite . Its functional parent is benzoate . It is also related to or classified as chlorobenzoate .


The molecule <smiles>O1[C@]2([C@@]34O[C@H](C2)C5=CC=C(N5[C@@H]4[C@H]1[C@H](N6C(C)=CC=C36)C)C)[C@@H](O)C</smiles> <smiles>O1[C@]2([C@@]34O[C@H](C2)C5=CC=C(N5[C@@H]4[C@H]1[C@H](N6C(C)=CC=C36)C)C)[C@@H](O)C</smiles> is Bipolamine F. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyuridine 5'-diphosphate (dUDP). It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as 2'-deoxyribonucleoside 5'-diphosphate(3-)  .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N=C)C(=O)O)C</smiles> is a penicillin compound having a 6beta-(2R)-2-(methylideneamino)-2-phenylacetamido side-group. It is a penicillin and a penicillin allergen. It is a conjugate acid of a metampicillin(1-).


The molecule <smiles>OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 3. Isolated from Lepisorus contortus, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells. It has the role of geroprotector . It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of histamine antagonist . It has the role of bone density conservation agent . It has the role of antipruritic drug . It has the role of osteogenesis regulator . It has the role of plant metabolite . Its functional parent is beta-D-glucose . It is a conjugate acid of quercetin 3-O-beta-D-glucopyranoside(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as monosaccharide derivative , quercetin O-glucoside .


The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCCCC(C)C</smiles> <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCCCC(C)C</smiles> is Homodihydrocapsaicin. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCOCC3)CC(COC4=CC=CC5=CC=CC=C54)O</smiles> is a member of the class of oxopurines that is 3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione bearing an additional 2-hydroxy-3-[(naphthalen-1-yl)oxy]propyl substituent at position 7. It is a member of morpholines, an alkyloxynaphthalene, a secondary alcohol and an oxopurine.


The molecule <smiles>Oc1cc(Cl)ccc1Cl</smiles> <smiles>Oc1cc(Cl)ccc1Cl</smiles> is A dichlorophenol with the chloro substituents at positions 2 and 5. It has the role of human xenobiotic metabolite . It is also related to or classified as dichlorophenol .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCS)C([O-])=O</smiles> <smiles>C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCS)C([O-])=O</smiles> is trianion of coenzyme B. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC1(C(CNC)C2=CC=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)CCCCC1</smiles> <smiles>OC1(C(CNC)C2=CC=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)CCCCC1</smiles> is N,O-didesmethylvenlafaxine-glucuronide. It is also related to or classified as aralkylamine  .   It is also related to or classified as glycoside  . It is also related to or classified as cyclohexanols , glucosiduronic acid .


The molecule <smiles>CCCCCCCCCCCCC/C=C/C(=O)O</smiles> is a hexadecenoic acid having a trans-double bond at the 2-position. It has a role as a metabolite. It is a hexadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of an (E)-hexadec-2-enoate.


The molecule <smiles>OC1C=2C=3C(C(=O)C1O)=CC=CC3C=CC2C4=CC(O)=C(O)C=C4</smiles> <smiles>OC1C=2C=3C(C(=O)C1O)=CC=CC3C=CC2C4=CC(O)=C(O)C=C4</smiles> is 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C(=C4)O)O)O)[O-]</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C(=C4)O)O)O)[O-]</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>P1(OC(CC1)COC(=O)CCCCCCCCCCCCCCC)(O)=O</smiles> <smiles>P1(OC(CC1)COC(=O)CCCCCCCCCCCCCCC)(O)=O</smiles> is Palmitoyl 3-carbacyclic Phosphatidic Acid. It is also related to or classified as fatty acid ester  .


The molecule <smiles>CSCCCCCC(C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position. It derives from a trihomomethionine. It is a conjugate acid of a N,N-dihydroxytrihomomethioninate.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(COP(=O)(O)O)COP(=O)(O)OCC(CO)O)O)O)O)O</smiles> is a poly(glycerol phosphate) macromolecule having alpha-D-glucosyl residues at the secondary hydroxy groups on the repeating units. It is a poly(glycerol phosphate) macromolecule and a glycopolymer macromolecule.


The molecule <smiles>CC(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CC(=O)N1CCC[C@H]1C(O)=O</smiles> is N-acetyl-L-proline. It is also related to or classified as N-acetyl-L-amino acid , pyrrolidinemonocarboxylic acid , N-acylpyrrolidine , L-proline derivative .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O</smiles> is an L-alanine derivative consisting of an N-acetyl-D-muramoyl group attached to L-alanine via an amide linkage. It is a conjugate acid of N-acetyl-D-muramoyl-L-alaninate . It is also related to or classified as glyco-amino acid , L-alanine derivative .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that derived from reaction of the omega-hydroxy group of (3R)-3,22-dihydroxybehenic acid [(3R)-3,22-dihydroxydocosanoic acid] with alpha-ascarylopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,22-dihydroxybehenic acid.


The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A  quercetin O-glucoside that is  quercetin attached to beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of trypanocidal drug . It has the role of plant metabolite . Its functional parent is alpha-L-rhamnopyranose . It is a conjugate acid of petiolaroside(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as trihydroxyflavone , quercetin O-glucoside .


The molecule <smiles>C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is octadecanoic acid . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  .


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


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid obtained by deprotonation of the carboxy group. It is a conjugate base of a 16-feruloyloxypalmitic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O</smiles> is a branched tetrasaccharide that consists of sucrose having two additional beta-fructosyl residues attached to the fructose at positions 1 and 6. It derives from a sucrose.


The molecule <smiles>O=C1N2[C@H](C(=O)OC(C(O)CC(O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)OC(C(O)CC(O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCCC2</smiles> is Nocardiopsin B. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>[C@@H]1([C@H](NC(=O)N1)CCCCCC(=O)[O-])C</smiles> <smiles>[C@@H]1([C@H](NC(=O)N1)CCCCCC(=O)[O-])C</smiles> is A monocarboxylic acid anion that is the conjugate base of (4R,5S)-dethiobiotin, arising 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>C1=CC=C2C(=C1)SC=3C(N2CC4CN(CC4)C)=CC=CC3</smiles> <smiles>C1=CC=C2C(=C1)SC=3C(N2CC4CN(CC4)C)=CC=CC3</smiles> is A phenothiazine substituted on nitrogen by a (1-methylpyrrolidin-3-yl)methyl group; a first-generation antihistamine with anticholinergic properties. It has the role of histamine antagonist . It has the role of cholinergic antagonist . It has the role of antipruritic drug . It is also related to or classified as phenothiazines , N-alkylpyrrolidine .


The molecule <smiles>O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of futalosine. It is also related to or classified as 5-oxo monocarboxylic acid anion .


The molecule <smiles>[H][C@@]1(CCC2C3=CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)CCCC(C)COS(O)(=O)=O</smiles> <smiles>[H][C@@]1(CCC2C3=CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)CCCC(C)COS(O)(=O)=O</smiles> is asterasterol B. It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as C27-steroid , 6-oxo steroid , sulfooxy steroid .


The molecule <smiles>C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O</smiles> is conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside. It is a conjugate base of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside.


The molecule <smiles>C(CC([O-])=O)(O)(CC([O-])=O)C([O-])=O.[Fe+3].O</smiles> <smiles>C(CC([O-])=O)(O)(CC([O-])=O)C([O-])=O.[Fe+3].O</smiles> is A hydrate that is the monohydrate form of  iron(III) citrate. It is an iron-based phosphate binder approved for hyperphosphataemia in patients with chronic kidney disease. It is also related to or classified as hydrate .


The molecule <smiles>CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1</smiles> <smiles>CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1</smiles> is 1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It has the role of antipruritic drug . It is also related to or classified as benzimidazoles .


The molecule <smiles>CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)OC)O)O)C</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 3', a methoxy group at position 4' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as a metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is an extended flavonoid, a monomethoxyflavanone, a dihydroxyflavanone, a pyranochromane and a member of 4'-methoxyflavanones.


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


The molecule <smiles>CC1(C=CC2=C3C(=CC(=C2O1)O)C4=C(O3)C5=C(C=C(C=C5)OC)OC4)C</smiles> is a member of the class of coumestans that is 9,10-dihydro-6H-[1]benzofuro[3,2-c]chromene substituted by a methoxy group at position 3, a hydroxy group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 9 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of phenols, an aromatic ether and a member of coumestans.


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C=C4)O)O)O</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C=C4)O)O)O</smiles> is A glycosyloxyflavone that is kaempferol attached to an alpha-L-rhamnosyl residue at position 3 via a glycosidic linkage. It has the role of antibacterial agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is kaempferol . It is a conjugate acid of afzelin(1-) .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin L acid.


The molecule <smiles>O1C(CC=2C=3N(C=4C(C(=O)C3C(O)=CC12)=CC=CC4)C)C(CO)=C</smiles> <smiles>O1C(CC=2C=3N(C=4C(C(=O)C3C(O)=CC12)=CC=CC4)C)C(CO)=C</smiles> is Gravacridonol. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(=O)O)O</smiles> is the S-(3-oxopimeloyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a pimeloyl-CoA and a 3-oxopimelic acid. It is a conjugate acid of a 3-oxopimeloyl-CoA(5-).


The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C)O)O)C)O</smiles> is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and antineoplastic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a tetrol and a secondary alpha-hydroxy ketone.


The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\O)/C3=CC=C(C=C3)OCC[C@@H](C(=O)[O-])[NH3+]</smiles> is conjugate base of isonocardicin A zwitterion where both carboxy groups are deprotonated while the homoserine amino group is protonated. It is a conjugate base of an isonocardicin A zwitterion. It is a conjugate acid of an isonocardicin A(2-).


The molecule <smiles>Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2[O-])NC(=O)c2cccc(O)c2O)c1O</smiles> <smiles>Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2[O-])NC(=O)c2cccc(O)c2O)c1O</smiles> is A phenolate anion that is the conjugate base of enterobactin, obtained by deprotonation of one of the phenolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of siderophore . It has the role of bacterial metabolite . It is also related to or classified as phenolate anion .


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C=C4)O)O)[O-]</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C=C4)O)O)[O-]</smiles> is A flavonoid oxonion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of afzelin (kaempferol 3-O-alpha-L-rhamnoside). The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>FC(F)(F)C1=NC=CC(=C1)C(O)=O</smiles> <smiles>FC(F)(F)C1=NC=CC(=C1)C(O)=O</smiles> is 2-(Trifluoromethyl)isonicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C(C(=O)O)(Cl)Br</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by chlorine. A low-melting (27.5-31.5℃), hygroscopic crystalline solid, it can be formed during the disinfection (by chlorination) of water that contains bromide ions and organic matter, so can occur in drinking water as a byproduct of the disinfection process. It is a monocarboxylic acid, an organochlorine compound and a 2-bromocarboxylic acid.


The molecule <smiles>C1CCN2N(C1)C(SC2=NC3=C(C=C(C(=C3)SCC(=O)OC)Cl)F)=O</smiles> <smiles>C1CCN2N(C1)C(SC2=NC3=C(C=C(C(=C3)SCC(=O)OC)Cl)F)=O</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of fluthiacet with methanol. A proherbicide for fluthiacet, it is used for the control of broad-leaved weeds in crops such as maize and soya. It has the role of proherbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . Its functional parent is fluthiacet . It is also related to or classified as organic sulfide  . It is also related to or classified as methyl ester  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as thiadiazolopyridazine , monochlorobenzenes .


The molecule <smiles>COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1</smiles> <smiles>COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1</smiles> is A hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 4' respectively. It has the role of plant metabolite . Its functional parent is isoflavanone . It is also related to or classified as hydroxyisoflavanone , methoxyisoflavanone .


The molecule <smiles>[H]C(=O)Nc1ccccc1C(=O)C[C@@H]([NH3+])C([O-])=O</smiles> <smiles>[H]C(=O)Nc1ccccc1C(=O)C[C@@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of N-formyl-D-kynurenine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an ammonium ion that is the conjugate acid of 2-amino-2-deoxy-D-glucopyranose. It has the role of human metabolite . It is a conjugate acid of 2-amino-2-deoxy-D-glucopyranose . It is also related to or classified as primary ammonium ion  . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(C2=CC=3OCOC3C=C2)=C(OC)C(=O)C4=C1C=C(OC)C=C4</smiles> <smiles>O1C(C2=CC=3OCOC3C=C2)=C(OC)C(=O)C4=C1C=C(OC)C=C4</smiles> is Demethoxykanugin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)OS(=O)(=O)O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose in which the hydroxy group at position 2 of the 4-deoxy-hex-4-enopyranuronosyl moiety is converted to the corresponding sulfate derivative. It derives from a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a conjugate acid of a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-).


The molecule <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that consists of myricetin attached to a alpha-L-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Myrica cerifera, it exhibits anti-allergic activity. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It has the role of anti-allergic agent . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of plant metabolite . Its functional parent is myricetin . It is a conjugate acid of myricitrin(1-) .  It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as pentahydroxyflavone , monosaccharide derivative .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion resulting from the removal of both of the hydrogens from the diphosphate group of GDP-beta-L-fucose. It is a conjugate base of a GDP-beta-L-fucose.


The molecule <smiles>O=C1C2=C(O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)([C@@H](O)C[C@@H](O)C4(C)C)C)C)O[C@@H](C1)C</smiles> <smiles>O=C1C2=C(O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)([C@@H](O)C[C@@H](O)C4(C)C)C)C)O[C@@H](C1)C</smiles> is Talarolutin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1NC(CC(N([C@@H]1CN=C(NC(=O)N)N)C)=O)CCCN=C(N)N</smiles> <smiles>O=C1NC(CC(N([C@@H]1CN=C(NC(=O)N)N)C)=O)CCCN=C(N)N</smiles> is TAN-1057C. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is beta-D-GlcpNAc-(1->6)-D-GalpNAc in which the anomeric configuration of the reducing-end GalNAc residue is alpha. It has the role of epitope . It is also related to or classified as beta-D-GlcpNAc-(1->6)-D-GalpNAc  .


The molecule <smiles>C[C@H](CCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> <smiles>C[C@H](CCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12</smiles> is A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (4R)-4-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#9 . Its functional parent is (4R)-4-hydroxypentanoic acid . It is a conjugate acid of icas#9(1-) . It is also related to or classified as monocarboxylic acid , 4-O-(1H-indol-3-ylcarbonyl)ascaroside , (omega-1)-hydroxy fatty acid ascaroside .