The molecule <smiles>[H]C(CCN(C)C)=C1c2ccccc2Sc2ccc(Cl)cc12</smiles> <smiles>[H]C(CCN(C)C)=C1c2ccccc2Sc2ccc(Cl)cc12</smiles> is chlorprothixene. It has the role of non-narcotic analgesic . It has the role of sedative . It has the role of dopaminergic antagonist . It has the role of cholinergic antagonist . It has the role of antiemetic . It has the role of first generation antipsychotic . It is also related to or classified as organochlorine compound  . It is also related to or classified as thioxanthenes , tertiary amino compound .


The molecule <smiles>C(CCCCCN=C(N)N)CCCCN=C(N)N</smiles> is a member of the class of guanidines that is decane having guanidino groups at the 1- and 10-positions. It has a role as a hepatotoxic agent, a hypoglycemic agent and a nephrotoxin. It is a conjugate base of a synthalin A(2+). It derives from a hydride of a decane.


The molecule <smiles>c1cc2nccn2cn1</smiles> <smiles>c1cc2nccn2cn1</smiles> is imidazo[1,2-c]pyrimidine. It is also related to or classified as mancude organic heterobicyclic parent , imidazopyrimidine , polycyclic heteroarene .


The molecule <smiles>O(C=1C=2C(C[NH3+])=CNC2C=CC1)C</smiles> <smiles>O(C=1C=2C(C[NH3+])=CNC2C=CC1)C</smiles> is an organic cation obtained by protonation of the amino group of 4-methoxy-3-indolylmethylamine. It has the role of Arabidopsis thaliana metabolite . It is a conjugate acid of 4-methoxy-3-indolylmethylamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl</smiles> is a duloxetine hydrochloride in which the duloxetine moiety has S configuration. It has a role as an antidepressant. It contains a (S)-duloxetine.


The molecule <smiles>CCCCCC/C=C/CCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (5Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (5Z,11E)-octadecadienoyl-CoA.


The molecule <smiles>COc1cc(CC=C)cc(C)c1O</smiles> <smiles>COc1cc(CC=C)cc(C)c1O</smiles> is A phenylpropanoid consisting of eugenol having a methyl substituent at the 6-position. Its functional parent is eugenol . It is also related to or classified as phenylpropanoid .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C\C=C/C=C/C(C/C=C\CC)=O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C\C=C/C=C/C(C/C=C\CC)=O</smiles> is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid in which the oxo group is located at position 17. An intermediate of specialised proresolving mediators. It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of PPARalpha agonist . It has the role of PPARgamma agonist . It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoate .  It is also related to or classified as enone  . It is also related to or classified as oxodocosahexaenoic acid .


The molecule <smiles>CC(=O)NC1=CC=CC=C1OS(=O)(=O)O</smiles> is an aromatic amide that is 2-aminophenol in which one of the amino hydrogens has been replaced by an acetyl group and the phenolic hydrogen replaced by a sulfo group. It is an aryl sulfate, a member of acetamides and an aromatic amide. It derives from a 2-aminophenol. It is a conjugate acid of a 2-acetamidophenol sulfate(1-).


The molecule <smiles>CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO</smiles> is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-chlorophenyl)amino, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. It is a member of benzimidazoles, a hydroxamic acid ester, a member of monochlorobenzenes, a member of bromobenzenes, an organofluorine compound and a secondary amino compound.


The molecule <smiles>O[C@]12[C@@]([C@H](CC1)C([C@H](O)C[C@@H](C(C)C)C)=C)(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C</smiles> <smiles>O[C@]12[C@@]([C@H](CC1)C([C@H](O)C[C@@H](C(C)C)C)=C)(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C</smiles> is Polyporusterone D. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C(C(C([2H])([2H])[2H])([2H])N([H])[H])(=O)O[H]</smiles> <smiles>C(C(C([2H])([2H])[2H])([2H])N([H])[H])(=O)O[H]</smiles> is A deuterated compound that is alanine in which each of the four hydrogens attached to carbon atoms have been replaced by deuterium. It is also related to or classified as alanine  . It is also related to or classified as deuterated compound .


The molecule <smiles>C1C(C=C(C(C1(C)C)(/C=C/C(=C/C(=O)O)/C)O)C)O</smiles> <smiles>C1C(C=C(C(C1(C)C)(/C=C/C(=C/C(=O)O)/C)O)C)O</smiles> is an apo carotenoid sesquiterpenoid that is 2-trans-abscisic acid in which the keto group at position 4' has been reduced to the corresponding alcohol. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as apo carotenoid sesquiterpenoid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC1=C(C(=NO1)C(=O)NC2=C(C3=C(S2)CCCC3)C#N)[N+](=O)[O-]</smiles> <smiles>CC1=C(C(=NO1)C(=O)NC2=C(C3=C(S2)CCCC3)C#N)[N+](=O)[O-]</smiles> is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-4-nitro-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CCOC(C)C(=O)C(O)O</smiles> <smiles>CCOC(C)C(=O)C(O)O</smiles> is A butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position. It has the role of antiinfective agent .  It is also related to or classified as aldehyde hydrate  . It is also related to or classified as butanone .


The molecule <smiles>CC1=CC=C(C=C1)C2=C3C(C(=C(OC3=NN2)N)C#N)C4=CC=C(C=C4)OC(=O)N5CCOCC5</smiles> <smiles>CC1=CC=C(C=C1)C2=C3C(C(=C(OC3=NN2)N)C#N)C4=CC=C(C=C4)OC(=O)N5CCOCC5</smiles> is 4-morpholinecarboxylic acid [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] ester. It is also related to or classified as pyranopyrazole , ring assembly .


The molecule <smiles>CCCCCCCC/C=C/C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (2E,5E)-tetradecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2E,5E)-tetradecadienoyl-CoA.


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


The molecule <smiles>CC#CC(N1CC[C@@](C1)([H])N2C=3C(=C(N)N=CN3)N(C4=CC=C(C=C4)OC5=CC=CC=C5)C2=O)=O</smiles> <smiles>CC#CC(N1CC[C@@](C1)([H])N2C=3C(=C(N)N=CN3)N(C4=CC=C(C=C4)OC5=CC=CC=C5)C2=O)=O</smiles> is tirabrutinib is an orally available formulation containing an inhibitor of Bruton agammaglobulinemia tyrosine kinase (BTK), with potential antineoplastic activity. Upon administration, tirabrutinib covalently binds to BTK within B cells, thereby preventing B cell receptor signaling and impeding B cell development. As a result, this agent may inhibit the proliferation of B cell malignancies. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C</smiles> is A 17alpha-hydroxy steroid that is 3alpha-hydroxy-5beta-pregnan-20-one carrying an additional hydroxy group at position 17alpha. It has the role of human urinary metabolite .   It is also related to or classified as 3alpha-hydroxy steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , corticosteroid hormone , 20-oxo steroid .


The molecule <smiles>C[O]</smiles> <smiles>C[O]</smiles> is an  organic radical derived from  methanol. Its functional parent is methanol . It is also related to or classified as organic radical .


The molecule <smiles>O=C1C(C(=O)CC(C1)O)=C(O)CCC</smiles> <smiles>O=C1C(C(=O)CC(C1)O)=C(O)CCC</smiles> is Ab-5046-A. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as 2-methylbut-2-enoyl-CoA(4-)  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a hexacosapentaenoate that is the conjugate base of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid.


The molecule <smiles>[O-]C(=O)C(CCCC(C)C)C</smiles> <smiles>[O-]C(=O)C(CCCC(C)C)C</smiles> is A methyl-branched fatty acid anion that is the conjugate base of 2,6-dimethylheptanoic acid, arising from the deprotonation of the carboxy group. It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as methyl-branched fatty acid anion .


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=3[C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CCC3C=C2O)[H])[H])O)O)O)C(=O)[O-]</smiles> <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=3[C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CCC3C=C2O)[H])[H])O)O)O)C(=O)[O-]</smiles> is A steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; 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 beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>CC(C)C(=C)C/C=C(/C)\\C=O</smiles> is a hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2Z-stereoisomer).


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O</smiles> is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxodocosahexaenoate .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O</smiles> is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue and a methyl group attached as positions 4 and 7 respectively. It has a role as a metabolite. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, an aromatic ether, a methyl ester and an acenoquinone. It derives from an aklavinone. It is a conjugate base of a 4-O-methylrhodomycin D(1+).


The molecule <smiles>O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C</smiles> <smiles>O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C</smiles> is Gibberellin A101. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C)(C)CC5)C=C4)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C)(C)CC5)C=C4)O</smiles> is Coumabiocin C.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)CC(=O)CC(=O)O</smiles> is a dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions. It is a dioxo monocarboxylic acid and a beta-diketone. It is a conjugate acid of a triacetate(1-).


The molecule <smiles>O=C(O)C1=CC=C(NC(C2=CC3=C(C(C)(C)C(C3(C)C)=O)C=C2)=O)C=C1</smiles> <smiles>O=C(O)C1=CC=C(NC(C2=CC3=C(C(C)(C)C(C3(C)C)=O)C=C2)=O)C=C1</smiles> is bMS 753 is an isotype-selective retinoic acid receptor alpha (RARalpha) agonist. It is also related to or classified as organic molecular entity .


The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C</smiles> <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C</smiles> is dicarboxylate anion of biliverdin; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC/C=C\C[C@@H]4[C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C[C@@H]4O)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC/C=C\C[C@@H]4[C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C[C@@H]4O)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is prostaglandin F2alpha-CoA(4-). It is also related to or classified as acyl-CoA(4-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>CON1C=C(C=2C1=CC=CC2)CN=C=S</smiles> <smiles>CON1C=C(C=2C1=CC=CC2)CN=C=S</smiles> is A member of the class of indoles that is 1H-indole carrying methoxy and isothiocyanatomethyl substituents at positions 1 and 3 respectively. It has the role of Arabidopsis thaliana metabolite .  It is also related to or classified as isothiocyanate  . It is also related to or classified as indoles .


The molecule <smiles>C(C([O-])=O)CCCC\C=C/C=C/C=C/C1C(C/C=C\C/C=C\CC)O1</smiles> <smiles>C(C([O-])=O)CCCC\C=C/C=C/C=C/C1C(C/C=C\C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  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>CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC[C@@]6(C=CC5=O)C)C)CC(=O)OC)C</smiles> is a limonoid isolated from Azadirachta indica. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic terpene ketone, an enone, a member of furans, a limonoid and a methyl ester.


The molecule <smiles>[H][C@]1(C[C@H](N(C1)C(=O)CP(O)(=O)CCCCc1ccccc1)C(O)=O)C1CCCCC1</smiles> <smiles>[H][C@]1(C[C@H](N(C1)C(=O)CP(O)(=O)CCCCc1ccccc1)C(O)=O)C1CCCCC1</smiles> is A phosphinic acid-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. An inhibitor of angiotensin converting enzyme (ACE), it is used as the phosphinate ester pro-drug fosinopril for treatment of hypertension and chronic heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It is also related to or classified as phosphinic acids , L-proline derivative .


The molecule <smiles>[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1, 6 and 7 by beta-D-glucosyloxy, hydroxy and methyl groups respectively. It has the role of plant metabolite . It is a conjugate acid of loganate . It is also related to or classified as glucoside , cyclopentapyran , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A short chain fatty acyl-CoA(4-) that is the tetraanion of 2-methylbutanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as short chain fatty acyl-CoA(4-)  . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>O=C1C=2C(O[C@H]([C@@H]1C)C)=C(OC)C3=CC(OC)=CC(=C3C2O)OC</smiles> <smiles>O=C1C=2C(O[C@H]([C@@H]1C)C)=C(OC)C3=CC(OC)=CC(=C3C2O)OC</smiles> is (2S,3S)-5-hydroxy-6,8,10-trimethoxy-2,3-dimethyl-4H-2,3-dihydronaphtho[2,3-b]pyran-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(O)/C=C/C1=CC=C(OCC=C=C)C=C1</smiles> <smiles>O=C(O)/C=C/C1=CC=C(OCC=C=C)C=C1</smiles> is But-2,3-dienyl ether of p-hydroxycinnamic acid. It is also related to or classified as cinnamic acids .


The molecule <smiles>CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of isochromenes and a member of catechols.


The molecule <smiles>C1[C@@H]2[C@@H](C2[NH3+])CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F</smiles> is an organic cation that is the conjugate acid of trovafloxacin, obtained by protonation of the primary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a trovafloxacin.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 2-methylstearoyl-CoA(4-). Its functional parent is 2-methyloctadecanoate . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])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(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; 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 beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxydocosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxydocosenoyl-CoA(4-).


The molecule <smiles>CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O</smiles> <smiles>CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O</smiles> is A polymyxin having a 6-methylheptanoyl group at the amino terminus. It is also related to or classified as polymyxin .


The molecule <smiles>OC(CCCCCC1C(/C=C/C=C/C=C\C=C\C(C/C=C\CC)O)O1)=O</smiles> <smiles>OC(CCCCCC1C(/C=C/C=C/C=C\C=C\C(C/C=C\CC)O)O1)=O</smiles> is A docosanoid that is (9E,11E,13Z,15E,19Z)-docosapentaenoic acid carrying an epoxy group across positions 7 and 8 as well as a hydroxy substituent at position 17.  An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . It is a conjugate acid of 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoate .    It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid , hydroxy polyunsaturated fatty acid , epoxy fatty acid .


The molecule <smiles>[NH3+]C1(CC1)C([O-])=O</smiles> <smiles>[NH3+]C1(CC1)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3. It has the role of plant metabolite . It is a conjugate acid of 1-aminocyclopropanecarboxylate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O1C[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@]([C@@H](O)CC3)(C1=O)C)[H])C([O-])=O)C[C@@](O)(CC4)C(C5)=C)[H]</smiles> <smiles>O1C[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@]([C@@H](O)CC3)(C1=O)C)[H])C([O-])=O)C[C@@](O)(CC4)C(C5)=C)[H]</smiles> is Gibberellin A38. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl</smiles> is a chlorobenzophenone that is (4-chlorophenyl)(phenyl)methanone substituted by a [2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl]oxy group at position 1 on the phenyl ring. It has a role as an antilipemic drug, an environmental contaminant and a xenobiotic. It is a chlorobenzophenone, a member of monochlorobenzenes, an aromatic ether and an isopropyl ester. It derives from a benzophenone.


The molecule <smiles>CC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO)C=C1.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by combining acetophenazine with two molar equivalents of maleic acid. It has a role as a phenothiazine antipsychotic drug. It contains an acetophenazine.


The molecule <smiles>O1C(O)(C(=O)CCCCCCC/C=C/C/C=C/CC=C)C(OC)=CC1=O</smiles> <smiles>O1C(O)(C(=O)CCCCCCC/C=C/C/C=C/CC=C)C(OC)=CC1=O</smiles> is 5-Hydroxy-4-methoxy-5-(1-oxo-9,12,15-hexadecatrienyl)-2(5H)-furanone. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[O-]C(C(CCCCCCCCCCCCCCCC)C)=O</smiles> <smiles>[O-]C(C(CCCCCCCCCCCCCCCC)C)=O</smiles> is A 2-methyl fatty acid anion that is the conjugate base of 2-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as fatty acid anion 19:0  . It is also related to or classified as 2-methyl fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC2C=3C(NC2=O)=CC=CC3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC2C=3C(NC2=O)=CC=CC3)CO</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 2-oxindole-3-acetic acid with the anomeric hydroxy group of beta-D-glucose. It has the role of Arabidopsis thaliana metabolite . Its functional parent is 2-oxindole-3-acetic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as oxindoles , O-acyl carbohydrate .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=NC4=O)N)C)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O</smiles> is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and 5-methyldeoxycytosine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(Tm(5)C)] and a poly[d(GA)].


The molecule <smiles>[H]C(=O)C[C@H]([NH3+])C([O-])=O</smiles> <smiles>[H]C(=O)C[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxylic acid group to the amino group of L-aspartic acid 4-semialdehyde. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)[H])C([O-])=O</smiles> <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)[H])C([O-])=O</smiles> is A 3-oxo monocarboxylic acid anion that is the conjugate base of 4'-O-demethylsordarin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  .


The molecule <smiles>CC1=CSC(=C1N([C@H](C)COC)C(=O)CCl)C</smiles> is a 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2R)-1-methoxypropan-2-yl]acetamide that has R configuration. It is the inactive enantiomer; its (active) enantiomer is the herbicide known as dimethenamid-P; the racemate is the herbicide dimethenamid. It is an enantiomer of a dimethenamid-P.


The molecule <smiles>C[C@@]1([H])[C@]([C@@](C[C@@]([H])(O1)O[C@]2(C[C@@](CC=3C2=C(C4=C(C(C=5C=CC=C(C5C4=O)OC)=O)C3O)O)(C(CO)=O)O)[H])([H])N)([H])O.Cl</smiles> <smiles>C[C@@]1([H])[C@]([C@@](C[C@@]([H])(O1)O[C@]2(C[C@@](CC=3C2=C(C4=C(C(C=5C=CC=C(C5C4=O)OC)=O)C3O)O)(C(CO)=O)O)[H])([H])N)([H])O.Cl</smiles> is epirubicin hydrochloride. It has the role of antineoplastic agent . It is also related to or classified as anthracycline  .


The molecule <smiles>[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O</smiles> <smiles>[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O</smiles> is A member of the class of indoles that is 1H-indole substituted by [(2S,4S)-2-(4-carboxyphenyl)-4-ethoxypiperidin-1-yl]methyl, methoxy, and methyl groups at positions 4, 5, and 6, respectively. It is a potent inhibitor of complement factor B (IC50 = 10nM) with potential immunomodulatory activity. It has the role of complement factor B inhibitor . It has the role of immunomodulator .       It is also related to or classified as ether  . It is also related to or classified as benzoic acids , indoles , monocarboxylic acid , piperidines , diether , tertiary amino compound .


The molecule <smiles>O/N=C\C1=C(O)C(=NC=C1CO)C</smiles> <smiles>O/N=C\C1=C(O)C(=NC=C1CO)C</smiles> is 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde oxime. It is also related to or classified as aldoxime  . It is also related to or classified as hydroxypyridine , methylpyridines .


The molecule <smiles>CCCNC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> <smiles>CCCNC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is 1-[[(2R,3S,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5C[C@@H]([C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C(C)(C)O)C)C</smiles> is a hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 15 and 22 (the 3beta,15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol, an acetate ester and a pentacyclic triterpenoid.


The molecule <smiles>C(CCCCCC)/C=C/C([O-])=O</smiles> <smiles>C(CCCCCC)/C=C/C([O-])=O</smiles> is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of trans-2-decenoic acid. The major species at pH 7.3. It is also related to or classified as unsaturated fatty acid anion .


The molecule <smiles>C(=C\C/C=C\CCCCC)\CCCCCCC(C(=O)O)O</smiles> <smiles>C(=C\C/C=C\CCCCC)\CCCCCCC(C(=O)O)O</smiles> is A 2-hydroxy fatty acid derived from linoleic acid. It has the role of Arabidopsis thaliana metabolite . It has the role of antineoplastic agent . It has the role of PPARalpha agonist . It has the role of PPARgamma agonist . Its functional parent is linoleic acid . It is also related to or classified as 2-hydroxy fatty acid  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as HODE .


The molecule <smiles>C1[C@@H]2[C@@]([C@@]3([C@@]([C@H]1O)(C([C@@H](C4=C([C@H](C[C@](C4(C)C)([C@H]3O)O)O)C)O)=O)C)[H])(O)CO2</smiles> <smiles>C1[C@@H]2[C@@]([C@@]3([C@@]([C@H]1O)(C([C@@H](C4=C([C@H](C[C@](C4(C)C)([C@H]3O)O)O)C)O)=O)C)[H])(O)CO2</smiles> is 1beta,2alpha,4alpha,7beta,10beta,13alpha-hexahydroxy-5beta,20-epoxytax-11-en-9-one. Its functional parent is baccatin III . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as oxetanes , tetracyclic diterpenoid .


The molecule <smiles>CC(O)CP(O)(O)=O</smiles> <smiles>CC(O)CP(O)(O)=O</smiles> is A phosphonic acid consisting of propan-2-ol with the phospho group at the 1-position. It has the role of mouse metabolite . Its functional parent is phosphonic acid .  It is also related to or classified as secondary alcohol  . It is also related to or classified as phosphonic acids .


The molecule <smiles>C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3C(O2)OC(C)C)C=O)OC)O)O)C(=O)O1</smiles> is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1, a propan-2-yloxy group at position 6 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, an organic heterotricyclic compound, a polyketide and a polyphenol.


The molecule <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO)C([O-])=O</smiles> <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO)C([O-])=O</smiles> is A 3-oxo monocarboxylic acid anion that is the conjugate base of sordaricin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> is A brassinosteroid that is brassinolide in which the hydroxy group at position 2 has been replaced by a hydrogen atom. It has the role of plant growth stimulator . It has the role of plant hormone . It has the role of mammalian metabolite . It has the role of plant metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>C1C2(CN1C(=O)C3=CC=CC=N3)[C@@H]([C@H](N2CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1C(=O)C3=CC=CC=N3)[C@@H]([C@H](N2CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-(2-pyridinyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O1C([C@@H]2O[C@H]3[C@]4([C@]5(O)[C@@]([C@@]6(C=7NC=8C=CC=CC8C7C[C@H]6CC5)C)(C)CC3)[C@H]([C@H]2O[C@H]1C9OC9(C)C)O4)(C)C</smiles> <smiles>O1C([C@@H]2O[C@H]3[C@]4([C@]5(O)[C@@]([C@@]6(C=7NC=8C=CC=CC8C7C[C@H]6CC5)C)(C)CC3)[C@H]([C@H]2O[C@H]1C9OC9(C)C)O4)(C)C</smiles> is Terpendole A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCNC1=CC=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(C=C3)NCC</smiles> is a aromatic amine, the hydrochloride salt of which is the histological dye 'Hoffman's violet' (used as a specific stain for animal chromosomes). It has a role as a histological dye and a fluorochrome. It is an imine, a secondary amino compound, an aromatic amine and an olefinic compound. It is a conjugate base of a Hoffman's violet(1+).


The molecule <smiles>CC1C2=N[C@@](CC3=C([C@](C(=[NH+]3)/C=C\\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C(=C2CCC(=O)[O-])C)C</smiles> is a precorrin carboxylic acid anion that is the hexaanion of precorrin-7. It is a conjugate base of a precorrin-7.


The molecule <smiles>C=C[C@H](CC(=NO)SC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O</smiles> <smiles>C=C[C@H](CC(=NO)SC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of (3S)-N,3-dihydroxypent-4-enethioamide with beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as desulfoglucosinolic acid  .


The molecule <smiles>FC1=CC=CC(N(C(C2=CC=CC=C2C)C(NC3CCCCC3)=O)C(CN4C=CN=C4C)=O)=C1</smiles> <smiles>FC1=CC=CC(N(C(C2=CC=CC=C2C)C(NC3CCCCC3)=O)C(CN4C=CN=C4C)=O)=C1</smiles> is aGI-5198 (IDH-C35) is a potent and selective mutant IDH1 R132H inhibitor. It is also related to or classified as organic molecular entity .


The molecule <smiles>OCC(O)C(O)C(O)C=O</smiles> <smiles>OCC(O)C(O)C(O)C=O</smiles> is 2,3,4,5-tetrahydroxypentanal. It is also related to or classified as pentose  .  It is also related to or classified as hydroxyaldehyde  . It is also related to or classified as polyol .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)COS(O)(=O)=O)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)COS(O)(=O)=O)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino trisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-2-O-sulfo-beta-D-glucopyranosyl and 2-acetamido-2-deoxygalactitol residues linked together in sequence by (1->3) glycosidic bonds. It is also related to or classified as N-acyl-hexosamine  . It is also related to or classified as acetamides , oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCCN)[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O.Cl</smiles> is a hydrochloride salt resulting from the mixture of equimolar amounts of FR901469 and hydrogen chloride. It is isolated from an unidentified Fungus and exhibits antifungal and antipneumonic activities. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It contains a FR901469(1+).


The molecule <smiles>C([C@H](CS)N)(=O)N[C@H](C(=O)NCC(=O)O)CC(O)=O</smiles> <smiles>C([C@H](CS)N)(=O)N[C@H](C(=O)NCC(=O)O)CC(O)=O</smiles> is A tripeptide composed of L-cysteine, L-aspartic acid and glycine joined in sequence by peptide linkages. Its functional parent is glycine . Its functional parent is L-aspartic acid . Its functional parent is L-cysteine . It is also related to or classified as tripeptide  .


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O</smiles> <smiles>C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O</smiles> is an amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as linoleoyl and oleoyl respectively. It derives from an oleic acid and a linoleic acid. It is a conjugate acid of a 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-xylosyl-(1->2)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine hexasaccharide. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(CC4O)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(CC4O)C(C5)=C</smiles> is Gibberellin A50. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>P(OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)(O)(=O)O</smiles> <smiles>P(OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)(O)(=O)O</smiles> is A disaccharide phosphate consisting of a 6-O-phosphono-alpha-D-mannopyranose residue and a alpha-D-mannopyranose residue joined in sequence by a (1->2) glycosidic bond. It is also related to or classified as disaccharide phosphate , glycosylmannose .


The molecule <smiles>C=12N(C=NC1N(C(N(C2=O)CCCC[C@H](O)C)=O)C)C</smiles> <smiles>C=12N(C=NC1N(C(N(C2=O)CCCC[C@H](O)C)=O)C)C</smiles> is A 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (R)-configuration. A synthetic small molecule which was under development for the treatment of type 1 diabetes mellitus. It has the role of immunomodulator . It has the role of anti-inflammatory agent . It is also related to or classified as 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C=C(O)C=C2)C(O)=O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C=C(O)C=C2)C(O)=O)CO</smiles> is A monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 2 has been replaced by a beta-D-glucosyl residue. It has the role of Arabidopsis thaliana metabolite . Its functional parent is 2,5-dihydroxybenzoic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>[H]C(CCCC)=CC(O)=O</smiles> <smiles>[H]C(CCCC)=CC(O)=O</smiles> is A heptenoic acid with the double bond at position 2. It is also related to or classified as heptenoic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a cholestanoid that is 5beta-cholestan-26-oic acid substituted by alpha-hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a dihydroxy monocarboxylic acid, a 7alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a cholestanoid. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>CN1[C@]2(CC[C@]1([H])[C@@]([C@](C2)(C3=CC=C(C=C3)F)[H])([H])C(=O)OC)[H]</smiles> <smiles>CN1[C@]2(CC[C@]1([H])[C@@]([C@](C2)(C3=CC=C(C=C3)F)[H])([H])C(=O)OC)[H]</smiles> is WIN-35428. It has the role of dopamine uptake inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1</smiles> <smiles>OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1</smiles> is A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position. It has the role of anxiolytic drug . It has the role of phenothiazine antipsychotic drug . It is also related to or classified as organofluorine compound  . It is also related to or classified as phenothiazines , diazepine .


The molecule <smiles>CCS(=O)(=O)NCCS(=O)(=O)N[C@@H](C)C(=O)O</smiles> <smiles>CCS(=O)(=O)NCCS(=O)(=O)N[C@@H](C)C(=O)O</smiles> is N-({2-[(ethylsulfonyl)amino]ethyl}sulfonyl)-L-alanine. It is also related to or classified as sulfonamide  . It is also related to or classified as L-alanine derivative .


The molecule <smiles>OCC(CCC([O-])=O)C([O-])=O</smiles> <smiles>OCC(CCC([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 2-hydroxymethylglutaric acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>N[C@H](Cc1ccc([O])cc1)C(O)=O</smiles> <smiles>N[C@H](Cc1ccc([O])cc1)C(O)=O</smiles> is D-tyrosinyl radical. Its functional parent is D-tyrosine . It is also related to or classified as tyrosinyl radical  .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->6)-D-GalpNAc . Its functional parent is alpha-L-Fucp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)CO</smiles> is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. It has a role as an antiseptic drug. It is a member of benzyl alcohols and a dichlorobenzene.


The molecule <smiles>O1C2(O)C(C(OC(=O)C)CC1CC(O)CC(OC(CC3OC(O)(C(C=CC4OC(C2)C/C(/C4)=C/C(OC)=O)(C)C)C(OC(=O)/C=C/C=C/CCC)/C(/C3)=C/C(OC)=O)C(O)C)=O)(C)C</smiles> <smiles>O1C2(O)C(C(OC(=O)C)CC1CC(O)CC(OC(CC3OC(O)(C(C=CC4OC(C2)C/C(/C4)=C/C(OC)=O)(C)C)C(OC(=O)/C=C/C=C/CCC)/C(/C3)=C/C(OC)=O)C(O)C)=O)(C)C</smiles> is Bryo 1. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C(/C=C/CCCCC)(=O)[O-]</smiles> <smiles>C(/C=C/CCCCC)(=O)[O-]</smiles> is A monounsaturated fatty acid anion that is the conjugate base of (2E)-oct-2-enoic acid. Major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  .


The molecule <smiles>S(CCCCCCN=C=S)C</smiles> <smiles>S(CCCCCCN=C=S)C</smiles> is A isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups. It has the role of EC 4.1.1.17 (ornithine decarboxylase) inhibitor . It has the role of Arabidopsis thaliana metabolite . It has the role of antineoplastic agent . It has the role of neuroprotective agent . It is also related to or classified as isothiocyanate  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> is the conjugate base of 2-dehydro-3-deoxy-D-gluconic acid; major species at pH 7.3.  It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A branched trisaccharide that is alpha-lactose in which the hydroxy group at position 2 of the glucopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. Its functional parent is alpha-lactose . Its functional parent is alpha-L-fucose . It is also related to or classified as trisaccharide .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA.


The molecule <smiles>NC(=O)C([O-])=O</smiles> <smiles>NC(=O)C([O-])=O</smiles> is A monocarboxylic acid anion arising from deprotonation of the carboxy group of oxamic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCCCCCC(=O)CCCCC</smiles> <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCCCCCC(=O)CCCCC</smiles> is 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>O1C23C4C5(C(C2C(CC(O)C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C</smiles> <smiles>O1C23C4C5(C(C2C(CC(O)C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C</smiles> is Gibberellin A76. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O</smiles> is an arginine derivative that is L-arginine substituted by a phosphono group at N(omega)-position. It has the role of animal metabolite . It is a conjugate acid of N(omega)-phosphonato-L-arginine . It is also related to or classified as phosphoamino acid , phosphagen , non-proteinogenic L-alpha-amino acid , L-arginine derivative .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@H]4COP(=O)(O4)[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and imido groups of riboflavin cyclic-4',5'-phosphate; major species at pH 7.3. It is a conjugate base of a riboflavin cyclic 4',5'-phosphate.


The molecule <smiles>COc1c(O)ccc(CC=C)c1C</smiles> <smiles>COc1c(O)ccc(CC=C)c1C</smiles> is A phenylpropanoid consisting of eugenol having a methyl substituent at the 3-position. Its functional parent is eugenol . It is also related to or classified as phenylpropanoid .


The molecule <smiles>C=1N=CC=CC1N2N=C(C(=C2)N(C(=O)CCSCCC(F)(F)F)CC)Cl</smiles> <smiles>C=1N=CC=CC1N2N=C(C(=C2)N(C(=O)CCSCCC(F)(F)F)CC)Cl</smiles> is A member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl{3-[(3,3,3-trifluoropropyl)sulfanyl]propanoyl}nitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has the role of insecticide . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as organic sulfide  .   It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , pyridines .


The molecule <smiles>CCCCCCCCCCCCCCCCC(OC)=O</smiles> <smiles>CCCCCCCCCCCCCCCCC(OC)=O</smiles> is methyl heptadecanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC1=NNC(=NC1=O)SCC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2</smiles> <smiles>CC1=NNC(=NC1=O)SCC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2</smiles> is 2-[[(6-methyl-5-oxo-2H-1,2,4-triazin-3-yl)thio]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a monomethoxyflavone that is the 3'-O-methyl derivative of myricetin. It has a role as a metabolite. It is a pentahydroxyflavone, a monomethoxyflavone, a member of 3'-methoxyflavones and a 5'-hydroxy-3'-methoxyflavone. It derives from a myricetin. It is a conjugate acid of a laricitrin(1-).


The molecule <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from the removal of the three diphosphate OH groups of  ribavirin 5'-diphosphate. It is the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC(CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O</smiles> <smiles>OC(CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O</smiles> is A (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid in which the chiral centre at position 17 has S-configuration. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoate . It is also related to or classified as (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-stearoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phosphoserine(1-) and a lysophosphatidylserine 18:0(1-). It is a conjugate base of a 1-stearoyl-sn-glycero-3-phosphoserine.


The molecule <smiles>O=C1N[C@@](O)(C(=O)N[C@]1(OC)CC(C)C)CC2=CC=CC=C2</smiles> <smiles>O=C1N[C@@](O)(C(=O)N[C@]1(OC)CC(C)C)CC2=CC=CC=C2</smiles> is Lepistamide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>ClC=1C=C(C(=O)NNC(=O)C=2C=CC=NC2)C=CC1</smiles> <smiles>ClC=1C=C(C(=O)NNC(=O)C=2C=CC=NC2)C=CC1</smiles> is 3-chloro-N'-(pyridin-3-ylcarbonyl)benzohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>ClC1=CN=C(N[C@H]2CC[C@H](N[C@H](C)COC)CC2)C=C1C3=CC=CC(NCC4(C#N)CCOCC4)=N3</smiles> <smiles>ClC1=CN=C(N[C@H]2CC[C@H](N[C@H](C)COC)CC2)C=C1C3=CC=CC(NCC4(C#N)CCOCC4)=N3</smiles> is nVP-2 is a potent and selective ATP-competitive cyclin dependent kinase 9 (CDK9) probe. NVP-2 induces cell apoptosis. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl</smiles> is a carbamate ester that is 4-chlorobut-2-yn-1-yl ester of N-(3-chlorophenyl)carbamic acid. A herbicide, it is no longer approved for use within the European Community. It has a role as a herbicide. It is a carbamate ester, an acetylenic compound and a member of monochlorobenzenes.


The molecule <smiles>OC1=CC=CC2=NC3=C(C=CC=C3N=C12)C([O-])=O</smiles> <smiles>OC1=CC=CC2=NC3=C(C=CC=C3N=C12)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 6-hydroxyphenazine-1-carboxylic acid resulting from the deprotonation of the carboxy group; major microspecies at pH 7.3.  It is also related to or classified as aromatic carboxylate  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>O1[C@H](O[C@H]2[C@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H](O)[C@@H](O[C@H]3O[C@@H]([C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> <smiles>O1[C@H](O[C@H]2[C@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H](O)[C@@H](O[C@H]3O[C@@H]([C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> is A trisaccharide consisting of two alpha-D-xylofuranose residues and a D-glucopyranose residue joined in sequence by two (1->3) glycosidic bonds. It is also related to or classified as trisaccharide .


The molecule <smiles>O(CC1=C(NS(=O)(=O)C(F)F)C([C@@H](C=2N=C(OC)C=C(OC)N2)O)=CC=C1)C</smiles> <smiles>O(CC1=C(NS(=O)(=O)C(F)F)C([C@@H](C=2N=C(OC)C=C(OC)N2)O)=CC=C1)C</smiles> is A N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamide that has S configuration. It is also related to or classified as N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamide  .


The molecule <smiles>CCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O</smiles> <smiles>CCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O</smiles> is A polyunsaturated fatty acid that is octadecapentaenoic acid in which the five double bonds are located at positions 2, 4, 6, 8 and 10 (the all-trans-geoisomer). It has the role of human blood serum metabolite . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , straight-chain fatty acid .


The molecule <smiles>C1=C[C@@](OC1=O)(CC(=O)O)Cl</smiles> is an optically active form of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid having R-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate.


The molecule <smiles>C1=CC(=C2C(=C1O)CC(=CCC[C@@]34[C@@H]([C@@H]2OC3=O)O4)C)O</smiles> <smiles>C1=CC(=C2C(=C1O)CC(=CCC[C@@]34[C@@H]([C@@H]2OC3=O)O4)C)O</smiles> is clavilactone A. Its functional parent is arnebinol A . It is also related to or classified as hydroquinones  .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/C=C/[C@H]1[C@H](C/C=C\CC)O1</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/C=C/[C@H]1[C@H](C/C=C\CC)O1</smiles> is an epoxy fatty acid consisting of (4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid having an epoxy group located at the 16,17-position. An intermediate lipid in specialized proresolving mediators. It has the role of human xenobiotic metabolite . It is a conjugate acid of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoate .   It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid , epoxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>CC1CC2=CC=CC=C2N1C(=O)CN3CCC(CC3)N4C5=C(C=C(C=C5)C(F)(F)F)N=N4</smiles> <smiles>CC1CC2=CC=CC=C2N1C(=O)CN3CCC(CC3)N4C5=C(C=C(C=C5)C(F)(F)F)N=N4</smiles> is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)-1-benzotriazolyl]-1-piperidinyl]ethanone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=c1[nH]ccc2nccn12</smiles> <smiles>O=c1[nH]ccc2nccn12</smiles> is 3,N(4)-ethenocytosine. It has the role of mutagen . Its functional parent is cytosine . It is also related to or classified as organic heterobicyclic compound .


The molecule <smiles>C(C#N)NCC#N</smiles> is a secondary amino compound that is ammonia in which two of the hydrogens are substituted by cyanomethyl groups. It is a dinitrile, a secondary amino compound and an aliphatic nitrile. It derives from an acetonitrile.


The molecule <smiles>CC1=CC(=C2C(=C1)O[C@@]3(C(=CC(=O)[C@H]([C@]3(C2=O)O)O)OC)C)O</smiles> is a member of the class of xanthones that is 4a,9a-dihydro-1H-xanthene-2,9-dione substituted by hydroxy groups at positions 1, 8 and 9a, a methoxy group at position 4 and methyl groups at positions 4a and 6 (the 1S,4aS,9aS stereoisomer). Isolated from Microdiplodia species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of xanthones, a member of phenols, an enol ether, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>O(CC1=C(NS(=O)(=O)C(F)F)C([C@H](C=2N=C(OC)C=C(OC)N2)O)=CC=C1)C</smiles> <smiles>O(CC1=C(NS(=O)(=O)C(F)F)C([C@H](C=2N=C(OC)C=C(OC)N2)O)=CC=C1)C</smiles> is A N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamide that has R configuration. It is also related to or classified as N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamide  .


The molecule <smiles>OC(=O)CN(C)C(=O)CC(C)C</smiles> <smiles>OC(=O)CN(C)C(=O)CC(C)C</smiles> is an N-acyl-amino acid resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of sarcosine. It has the role of human blood serum metabolite . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as glycine derivative , N-acyl-amino acid .


The molecule <smiles>C[NH2+]CC(=O)O</smiles> is an alpha-amino-acid cation that is the conjugate acid of sarcosine, arising from protonation of the amino group. It has a role as a human metabolite. It is a conjugate acid of a sarcosine.


The molecule <smiles>Oc1ccc(Cl)cc1O</smiles> <smiles>Oc1ccc(Cl)cc1O</smiles> is A chlorocatechol that is catechol substituted by a chloro group at position 4. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as chlorocatechol , monochlorobenzenes .


The molecule <smiles>OC(CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1C/C=C\CC)=O</smiles> <smiles>OC(CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1C/C=C\CC)=O</smiles> is A (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid in which the chiral centres at positions 16 and 17 both have S-configuration. An intermediate of specialized proresolving mediators. It has the role of human xenobiotic metabolite . It is a conjugate acid of (16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoate . It is also related to or classified as (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid  .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)NC2=CC3=C(C=C2)N=C4CCCCN4C3=O</smiles> <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)NC2=CC3=C(C=C2)N=C4CCCCN4C3=O</smiles> is N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)-3-(3,4,5-trimethoxyphenyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>OP(O)(O)=O.CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=NC=N1)C1=CC(=C(OC)N=C1)C(F)(F)F</smiles> <smiles>OP(O)(O)=O.CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=NC=N1)C1=CC(=C(OC)N=C1)C(F)(F)F</smiles> is A phosphate salt obtained by reaction leniolisib with one equivalent of phosphoric acid. It is used to treat activated phosphoinositide 3-kinase delta (PI3Kdelta) syndrome in adults and children 12 years of age and older. It has the role of EC 2.7.1.153 (phosphatidylinositol-4,5-bisphosphate 3-kinase) inhibitor . It has the role of immunomodulator . It is also related to or classified as phosphate salt .


The molecule <smiles>O1C23C4C5(C(C2C(C(O)C(O)C3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(C(O)C(O)C3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> is Gibberellin A79. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CNCC[C@@]1(CCC2=C(C1)C=CC=N2)C3=CC(=C(C=C3)OC)OC</smiles> is 5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (S configuration). It is found in the herb kanna (Sceletium tortuosum). It has a role as a plant metabolite.


The molecule <smiles>O(CC1=C(NS(=O)(=O)C(F)F)C(C(C=2N=C(OC)C=C(OC)N2)O)=CC=C1)C</smiles> <smiles>O(CC1=C(NS(=O)(=O)C(F)F)C(C(C=2N=C(OC)C=C(OC)N2)O)=CC=C1)C</smiles> is A member of the class of pyrimidines that is pyrimidine which is substituted by a [2-{[(difluoromethyl)sulfonyl]amino}-3-(methoxymethyl)phenyl](hydroxy)methyl group at position 2  and by methoxy groups at positions 4 and 6. It is also related to or classified as sulfonamide  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether , organofluorine pesticide , pyrimidines .


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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C([O-])=O)O)O)O)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide] arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.   It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as steroid glucosiduronic acid anion , androstane conjugate .


The molecule <smiles>CC(C)Oc1cc(CC=C)ccc1O</smiles> <smiles>CC(C)Oc1cc(CC=C)ccc1O</smiles> is A phenylpropanoid that is an analogue of eugenol in which an isopropoxy group replaces the methoxy group. Its functional parent is catechol . It is also related to or classified as phenylpropanoid .


The molecule <smiles>C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O</smiles> is a member of the class of sennosides that is rel-(9R,9'R)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. The exact stereochemisty at positions 9 and 9' is not known - it may be R,R (as shown) or S,S. It is a member of sennosides and an oxo dicarboxylic acid.


The molecule <smiles>C(CCC(O)=O)/C=C\C[C@@H]1\C(\C(C=C1)=O)=C/C=C/C/C=C\CC</smiles> <smiles>C(CCC(O)=O)/C=C\C[C@@H]1\C(\C(C=C1)=O)=C/C=C/C/C=C\CC</smiles> is A prostaglandin J derivative comprising prostaglandin J3 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. An intermediate of specialised proresolving mediators. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of 15-deoxy-Delta(12,14)-prostaglandin J3(1-) . It is also related to or classified as prostaglandins J  .


The molecule <smiles>CC/C=C\\C[C@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17R-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, a neuroprotective agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of an aspirin-triggered protectin D1(1-).


The molecule <smiles>CCN(CC)C(=O)C(\C#N)=C\c1cc(O)c(O)c(c1)[N+]([O-])=O</smiles> <smiles>CCN(CC)C(=O)C(\C#N)=C\c1cc(O)c(O)c(c1)[N+]([O-])=O</smiles> is A monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group. It has the role of central nervous system drug . It has the role of EC 2.1.1.6 (catechol O-methyltransferase) inhibitor . It has the role of antiparkinson drug . It has the role of antidyskinesia agent . It is also related to or classified as nitrile  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as catechols  . It is also related to or classified as 2-nitrophenols .


The molecule <smiles>O=C(OC)CCCCCCCCCC/C=C\CCCCC</smiles> <smiles>O=C(OC)CCCCCCCCCC/C=C\CCCCC</smiles> is Cis-12-octadecenoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O=C1O[C@]23[C@@](O)([C@@H](O)C=4C(O)=CC=CC4[C@H]2O)[C@H](C)O[C@@H](C1)C3</smiles> <smiles>O=C1O[C@]23[C@@](O)([C@@H](O)C=4C(O)=CC=CC4[C@H]2O)[C@H](C)O[C@@H](C1)C3</smiles> is Luisol A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).


The molecule <smiles>OC[C@H](O)[C@@H](O)CC(=O)C(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)CC(=O)C(O)=O</smiles> is A ketoaldonic acid that is the 2-dehydro-3-deoxy derivative of L-galactonic acid. It is a conjugate acid of 2-keto-3-deoxy-L-galactonate . It is also related to or classified as ketoaldonic acid , hexonic 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 glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; 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 beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , androstane conjugate .


The molecule <smiles>C=1(C(=NNC1)C)C.P(O)(=O)(O)O</smiles> <smiles>C=1(C(=NNC1)C)C.P(O)(=O)(O)O</smiles> is A phosphate salt obtained by reacting 3,4-dimethyl-1H-pyrazole with one equivalent of phosphoric acid. It is a nitrification inhibitor and when used on crops, it prevents nitrogen loss from soil, increases nitrogen use efficiency, and boosts crop yields. It has the role of nitrification inhibitor . It is also related to or classified as phosphate salt .


The molecule <smiles>C[NH+](C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)[O-])O)[O-])O)N(C)C</smiles> is an organic anion that is the conjugate base of minocycline, obtained by deprotonation of the two enolic hydroxy groups and protonation of the non-aromatic tertiary amino group. It is a conjugate base of a minocycline and a minocycline zwitterion.


The molecule <smiles>C1[C@@H]2[C@@]([C@@]3([C@@](C1)(C([C@@H](C4=C(CC[C@](C4(C)C)([C@H]3O)O)C)O)=O)C)[H])(O)CO2</smiles> <smiles>C1[C@@H]2[C@@]([C@@]3([C@@](C1)(C([C@@H](C4=C(CC[C@](C4(C)C)([C@H]3O)O)C)O)=O)C)[H])(O)CO2</smiles> is 1beta,2alpha,4alpha,10beta-tetrahydroxy-5beta,20-epoxytax-11-en-9-one. Its functional parent is baccatin III . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as oxetanes , tetracyclic diterpenoid .


The molecule <smiles>OC(CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O</smiles> <smiles>OC(CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O</smiles> is A (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid in which the chiral centre at position 14 has S-configuration. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . It is a conjugate acid of (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoate . It is also related to or classified as (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid  .


The molecule <smiles>[P-]</smiles> <smiles>[P-]</smiles> is phosphide(1-). It is also related to or classified as monoatomic monoanion  . It is also related to or classified as monoatomic phosphorus .


The molecule <smiles>S1C2=NC(=C1COC)C(=O)NCC(=O)NC(C=3SC=C(N3)C=4SC=C(N4)C5=C(C6=NC(C(NC(C7=NC(C(NC2C(C)C)=O)=C(S7)C)CC(=O)NC)=O)=CS6)C=CC(=N5)C=8SC=C(N8)C=9OC=C(N9)C(=O)N%10C(C(=O)N)CCC%10)C(O)C%11=CC=CC=C%11</smiles> <smiles>S1C2=NC(=C1COC)C(=O)NCC(=O)NC(C=3SC=C(N3)C=4SC=C(N4)C5=C(C6=NC(C(NC(C7=NC(C(NC2C(C)C)=O)=C(S7)C)CC(=O)NC)=O)=CS6)C=CC(=N5)C=8SC=C(N8)C=9OC=C(N9)C(=O)N%10C(C(=O)N)CCC%10)C(O)C%11=CC=CC=C%11</smiles> is GE 2270 T. It is also related to or classified as keratan 6'-sulfate , azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a dodecasaccharide derivative consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage and with two alpha-L-fucosyl residues attached via (1->3) and (1->6) linkages. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>COc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O</smiles> <smiles>COc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O</smiles> is conjugate base of biochanin A 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[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC</smiles> is an ammonium ion that is the conjugate acid of (S)-reticuline, arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a (S)-reticuline.


The molecule <smiles>CCOC(=O)C1=C(N=C2N(C1C3=CC(=C(C=C3)OC(=O)C)OC)C(=O)C(S2)C)C</smiles> <smiles>CCOC(=O)C1=C(N=C2N(C1C3=CC(=C(C=C3)OC(=O)C)OC)C(=O)C(S2)C)C</smiles> is 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C=1C(=C(C=C(C1)Cl)Cl)NC(C2(C(O)=O)CC2)=O</smiles> <smiles>C=1C(=C(C=C(C1)Cl)Cl)NC(C2(C(O)=O)CC2)=O</smiles> is A monocarboxylic acid that is cyclopropanecarboxylic acid that is substituted by a 3,5-dichlorophenylcarbamoyl group at position 1. It is a plant growth regulator which is used as a cotton harvest aid. It has the role of fungicide . It has the role of plant growth regulator . It is also related to or classified as anilide  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monocarboxylic acid , cyclopropanes .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#18, an icas#18 and a (3R,10R)-3,10-dihydroxyundecanoic acid.


The molecule <smiles>P#[P+]</smiles> <smiles>P#[P+]</smiles> is diphosphorus(.1+). It is also related to or classified as diatomic phosphorus , inorganic radical cation .


The molecule <smiles>COc1cc(CC=C)c(C)cc1O</smiles> <smiles>COc1cc(CC=C)c(C)cc1O</smiles> is A phenylpropanoid consisting of eugenol having a methyl substituent at the 5-position. Its functional parent is eugenol . It is also related to or classified as phenylpropanoid .


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


The molecule <smiles>C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 33:1 obtained by formal condensation of the carboxy group of hexadecanoic 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 hexadecanoic acid . Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as sphingomyelin 33:1  .


The molecule <smiles>O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> is Gibberellin A49. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)CC(=O)O</smiles> is an oxo-fatty acid comprising palmitic acid having an oxo group at the 3-position; an intermediate in fatty acid biosynthesis. It is a long-chain fatty acid and a 3-oxo fatty acid. It derives from a hexadecanoic acid.


The molecule <smiles>P([O-])(=O)=O.[K+]</smiles> <smiles>P([O-])(=O)=O.[K+]</smiles> is A potassium salt of metaphosphoric acid. It has the role of fertilizer . It has the role of buffer . It has the role of food emulsifier . It has the role of sequestrant . It has the role of raising agent . It is also related to or classified as inorganic phosphate , potassium salt .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)O)CO)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)O)CO)=O</smiles> is an N-acyl-amino acid resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-serine. It is an endocannabinoid-like lipid isolated from bovine brains. It has the role of vasodilator agent . It has the role of neuroprotective agent . It has the role of cannabinoid receptor agonist . It has the role of pro-angiogenic agent . It has the role of mammalian metabolite . Its functional parent is arachidonic acid . Its functional parent is L-serine . It is a conjugate acid of N-arachidonoyl-L-serine(1-) . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as palmitoleoyl. It derives from a palmitoleic acid. It is a conjugate acid of a 1-palmitoleoyl-sn-glycerol 3-phosphate(2-).


The molecule <smiles>CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>OC(CC/C=C\CC/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O</smiles> <smiles>OC(CC/C=C\CC/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O</smiles> is A hydroperoxy fatty acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at position 14S. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . It is a conjugate acid of (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoate . It is also related to or classified as hydroperoxydocosahexaenoic acid .


The molecule <smiles>NC(=[NH2+])NCCCC(N)=O</smiles> <smiles>NC(=[NH2+])NCCCC(N)=O</smiles> is A guanidinium ion arising from protonation of the imino NH of 4-guanidinobutanamide; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of 4-guanidinobutanamide . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C(#N)N</smiles> is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an amino group. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a nitrile and a one-carbon compound. It is a conjugate acid of a cyanamide(2-).


The molecule <smiles>N1=C(C=C(C(=C1C(=O)OC)Cl)N)C2=CC=C(C(=C2F)OC)Cl</smiles> <smiles>N1=C(C=C(C(=C1C(=O)OC)Cl)N)C2=CC=C(C(=C2F)OC)Cl</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of halauxifen with methanol. It is a proherbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has the role of proherbicide . It has the role of synthetic auxin . Its functional parent is halauxifen .  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 monomethoxybenzene , aminopyridine , chloropyridine , biaryl , monochlorobenzenes .


The molecule <smiles>C=C(Cl)Cl</smiles> is a member of the class of chloroethenes that is ethene in which both of the hydrogens attached to one of the carbons are replaced by chlorines. It has a role as a mutagen, a carcinogenic agent and a mouse metabolite.


The molecule <smiles>C=1(C(=NNC1)C)C</smiles> <smiles>C=1(C(=NNC1)C)C</smiles> is A member of the class of pyrazoles that is 1H-pyrazole which is substituted by methyl groups at positions 3 and 4. It is also related to or classified as pyrazoles .


The molecule <smiles>[Pt+3]</smiles> <smiles>[Pt+3]</smiles> is platinum(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as platinum cation .


The molecule <smiles>[Lr]</smiles> <smiles>[Lr]</smiles> is lawrencium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as d-block element atom .


The molecule <smiles>[O-]P([O-])[O-]</smiles> <smiles>[O-]P([O-])[O-]</smiles> is A trivalent inorganic anion obtained by removal of all three protons from phosphorous acid. It is also related to or classified as phosphite ion , trivalent inorganic anion .


The molecule <smiles>O=C(C1=NC=C(NC(/C=C/CN(C)C)=O)C=C1)N[C@@]2(C)CCC[C@@H](NC3=NC=C(Cl)C(C4=CNC5=C4C=CC=C5)=N3)C2</smiles> <smiles>O=C(C1=NC=C(NC(/C=C/CN(C)C)=O)C=C1)N[C@@]2(C)CCC[C@@H](NC3=NC=C(Cl)C(C4=CNC5=C4C=CC=C5)=N3)C2</smiles> is mevociclib (SY-1365) is a selective CDK7 inhibitor. Mevociclib exhibits anti-proliferative and apoptotic effects in solid tumor cell lines. Mevociclib possesses anti-tumor activity in hematological and multiple aggressive solid tumors. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is a heparin hexasaccharide, an oligosaccharide sulfate and an amino hexasaccharide.


The molecule <smiles>Oc1cccc(c1)[N+]([O-])=O</smiles> <smiles>Oc1cccc(c1)[N+]([O-])=O</smiles> is A member of the class of 3-nitrophenols that is phenol in which one of the hydrogens that is meta to the hydroxy group has been replaced by a nitro group. It is also related to or classified as 3-nitrophenols .


The molecule <smiles>F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CCC=4[C@]2(CCC(C4)=O)C)C</smiles> <smiles>F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CCC=4[C@]2(CCC(C4)=O)C)C</smiles> is (1S,9aS,9bR)-9b-fluoro-1-hydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,11H-cyclopenta[a]phenanthrene-7,10-dione. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)C=CC2=C(C=CC(=C2)OC)OC</smiles> <smiles>CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)C=CC2=C(C=CC(=C2)OC)OC</smiles> is 3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>[C@@H]([C@H]([C@@H](C(=O)[O-])O)O)([C@@H](C(=O)[O-])O)O</smiles> is an idarate(2-) that is the conjugate base of D-idarate(1-). It is a conjugate base of a D-idarate(1-). It is an enantiomer of a L-idarate(2-).


The molecule <smiles>O([C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisacharide that is beta-D-galacopyranose in which the hydroxy groups at positions 3 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. Its functional parent is beta-D-GlcpNAc-(1->4)-beta-D-Galp . Its functional parent is beta-D-GlcpNAc-(1->3)-beta-D-Galp . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)=O</smiles> <smiles>OC(CC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)=O</smiles> is A hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid in which the hydroxy group is located at the 14S-position. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as hydroxydocosapentaenoic acid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> <smiles>C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> is [(8R,9R,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=NC(=C(N1)CCC(=O)[O-])[O-]</smiles> is conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It has a role as a human metabolite. It is a conjugate base of a (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid, a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-) and a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid.


The molecule <smiles>OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> <smiles>OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> is the conjugate base of 2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>F[C@@]12C=CC3([C@@](O)(C)CCC3C1CCC4C2(CCC(C4)=O)C)C</smiles> <smiles>F[C@@]12C=CC3([C@@](O)(C)CCC3C1CCC4C2(CCC(C4)=O)C)C</smiles> is (1S,9bR)-9b-fluoro-1-hydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,5aH,6H,8H,9H-cyclopenta[a]phenanthren-7-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@H]1[C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]1OC(=O)C)OC)OC)OC)OC)OCO3)OC(=O)C5=CC=CC=C5)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a metabolite and a plant metabolite. It is an acetate ester, a benzoate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle.


The molecule <smiles>CC1NC(=S)N(C2CCS(=O)(=O)C2)C1=O</smiles> <smiles>CC1NC(=S)N(C2CCS(=O)(=O)C2)C1=O</smiles> is 3-(1,1-dioxo-3-thiolanyl)-5-methyl-2-thioxo-4-imidazolidinone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=CC(=CC=C1)C(O)=O</smiles> <smiles>COC1=CC(=CC=C1)C(O)=O</smiles> is A methoxybenzoic acid that is benzoic acid substituted by a methoxy group at position 3. It has the role of flavouring agent . It has the role of human urinary metabolite . Its functional parent is 3-hydroxybenzoic acid . It is a conjugate acid of 3-methoxybenzoate . It is also related to or classified as methoxybenzoic acid .


The molecule <smiles>[O-]C1=CC=CC2=CC=C[N+]([O-])=C12</smiles> <smiles>[O-]C1=CC=CC2=CC=C[N+]([O-])=C12</smiles> is an organic anion arising from the deprotonation of the hydroxy group of 8-hydroxyquinoline N-oxide; major microspecies at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A D-glucosyl-D-mannose with the two components joined by an alpha-(1->2)-linkage. It is also related to or classified as D-glucosyl-D-mannose .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC</smiles> is a secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-sinapic acid. It has a role as a plant metabolite. It is a secondary amino compound, a polyphenol, an aromatic ether, an enamide and a secondary carboxamide. It derives from a spermidine and a trans-sinapic acid. It is a conjugate base of a N(1),N(8)-bis(sinapoyl)-spermidine(1+).


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)CCC(=O)C4=CC=CC=C4C(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA.


The molecule <smiles>NCCCC(=O)C(O)=O</smiles> <smiles>NCCCC(=O)C(O)=O</smiles> is the 2-oxo-5-amino derivative of valeric acid. It has the role of human metabolite . Its functional parent is valeric acid . It is a conjugate acid of 5-amino-2-oxopentanoate . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as delta-amino acid .


The molecule <smiles>F[C@@]12C3(C(C(O)CC1C=4CCC(C4CC2O)(C)C)CC(=O)CC3)C</smiles> <smiles>F[C@@]12C3(C(C(O)CC1C=4CCC(C4CC2O)(C)C)CC(=O)CC3)C</smiles> is (9bR)-9b-fluoro-5,10-dihydroxy-1,1,9a-trimethyl-2H,3H,3bH,4H,5H,5aH,6H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA.


The molecule <smiles>O1C2(C3(O)C(O)(C(=O)C(C2CC1=O)(C)C)CC=4C5=C3C(OC(C5(CCC4)C)C=6C=COC6)=O)C</smiles> <smiles>O1C2(C3(O)C(O)(C(=O)C(C2CC1=O)(C)C)CC=4C5=C3C(OC(C5(CCC4)C)C=6C=COC6)=O)C</smiles> is Dukunolide D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C=1(C=C(C(=C(C1)Br)O)O)Br</smiles> <smiles>C=1(C=C(C(=C(C1)Br)O)O)Br</smiles> is A member of the class of catechols carrying two bromo substituents at positions 3 and 5. It has the role of mouse metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of marine xenobiotic metabolite . It has the role of algal metabolite . It is also related to or classified as catechols  . It is also related to or classified as dibromobenzene  .


The molecule <smiles>CCC1=CSC(=N1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO</smiles> <smiles>CCC1=CSC(=N1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO</smiles> is (2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-(4-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O([C@@H]1OC=C([C@@]2([C@]1(C(=C[C@@H]2O)COC(=O)C)[H])[H])C(O)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1OC=C([C@@]2([C@]1(C(=C[C@@H]2O)COC(=O)C)[H])[H])C(O)=O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is Asperulosidic acid. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>N[C@@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O</smiles> <smiles>N[C@@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O</smiles> is A phosphoramide consisting of L-lombricine having a phospho group attached to the guanidine. Its functional parent is L-lombricine . It is a conjugate acid of N-phosphonato-L-lombricine(2-) . It is also related to or classified as phosphoramide .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@@H](OC)[C@@H]3[C@@H]1CO[C@](C3)(OC)C)O</smiles> <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@@H](OC)[C@@H]3[C@@H]1CO[C@](C3)(OC)C)O</smiles> is 3,5-dimethoxydihydrofusarubin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO)O)O)CO)O)O</smiles> is a branched amino heptasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is an amino heptasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H]OS(=O)(=O)S([O-])(=O)=O</smiles> <smiles>[H]OS(=O)(=O)S([O-])(=O)=O</smiles> is dithionate(1-). It is a conjugate acid of dithionate(2-) . It is also related to or classified as sulfur oxoanion .


The molecule <smiles>O(C1C(O)C(N(C)C(=O)CN)C(O)C(O)C1N)C2OC(CCC2N)C(N)C</smiles> <smiles>O(C1C(O)C(N(C)C(=O)CN)C(O)C(O)C1N)C2OC(CCC2N)C(N)C</smiles> is 3-O-Demethylfortimicin A. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>S(=O)(=O)(OC1=C(C2=C(OC(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)(C)CC2)C(=C1C)C)C)O</smiles> <smiles>S(=O)(=O)(OC1=C(C2=C(OC(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)(C)CC2)C(=C1C)C)C)O</smiles> is [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] hydrogen sulfate. It is also related to or classified as aromatic ether , thiazolidinone .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of hyocholic acid 6-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


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)O)O)O)O</smiles> is a trisaccharide that consists of sucrose having an additional fructosyl residue attached to the fructose residue via a beta-(2->6)-linkage. It derives from a sucrose.