The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A branched tetrasaccharide consisting of alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->2) and (1->4), to the mannose residue of which is also linked (1->3) an alpha-D-abequose residue. The structure constitutes a possible epitope of the O-antigen polysaccharide in Salmonella. It has the role of epitope . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> <smiles>CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31</smiles> is chlorophyll a. It has the role of cofactor . Its functional parent is chlorophyllide a . It is a conjugate acid of chlorophyll a(1-) . It is also related to or classified as methyl ester  . It is also related to or classified as chlorophyll  .


The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)COC)OC)N)O)O</smiles> is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O</smiles> is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-6 of the chromene ring. Isolated from Thuja orientalis and Rhus succedanea it exhibits antioxidant, cytotoxic and anti-hepatitis B activity. It has a role as an antioxidant, an antineoplastic agent, an anti-HBV agent and a metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly.


The molecule <smiles>[NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is the conjugate base of L-saccharopine arising from deprotonation of all three carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as alpha-amino-acid anion , tricarboxylic acid anion .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(P(OCC(COP(OC[C@@H](COC(CCCCCCCC=CCCCCCC)=O)OC(CCCCCCCC=CCCCCCC)=O)(O)=O)O)(O)=O)C[C@@H](COC(CCCCCCCC=CCCCCCC)=O)OC(CCCCCCCC=CCCCCCC)=O</smiles> <smiles>O(P(OCC(COP(OC[C@@H](COC(CCCCCCCC=CCCCCCC)=O)OC(CCCCCCCC=CCCCCCC)=O)(O)=O)O)(O)=O)C[C@@H](COC(CCCCCCCC=CCCCCCC)=O)OC(CCCCCCCC=CCCCCCC)=O</smiles> is A cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadec-9-enoyl. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as cardiolipin  .


The molecule <smiles>P(OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO)(O)(O)=O</smiles> <smiles>P(OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO)(O)(O)=O</smiles> is D-Tagatose 1-phosphate. It is also related to or classified as carbohydrate phosphate , monosaccharide derivative .


The molecule <smiles>NCCC1=CC=C(C=C1)OP(=O)(O)O</smiles> <smiles>NCCC1=CC=C(C=C1)OP(=O)(O)O</smiles> is an aryl phosphate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a phospho group. Its functional parent is tyramine . It is also related to or classified as aryl phosphate .


The molecule <smiles>[Na+].[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O</smiles> <smiles>[Na+].[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O</smiles> is the sodium salt of cephalexin. It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H](CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#20. It is also related to or classified as organic molecular entity .


The molecule <smiles>CO[C@@]1([C@@H]2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSC(F)F</smiles> is a second-generation oxacephem antibiotic in which the oxazine ring is substituted at C-3 with a hydroxyethyl-substituted tetrazolylthiomethyl group and the azetidinone ring carries 7alpha-methoxy and 7beta-{2-[(difluoromethyl)thiomethyl]acetamido} substituents. It has a role as an antibacterial drug. It is a N-acyl-amino acid, an oxacephem and an organonitrogen heterocyclic antibiotic.


The molecule <smiles>CC(CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O1)O)O)O)CCCCCCCCCCCCCC(CCCCCC(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a carbohydrate-containing antibiotic isolated from the fermentation broth of Streptomyces microflavus strain No. 2445 and exhibits antiviral activity against herpes simplex virus type 1 (HSV-1), varicella-zoster virus (VZV), influenza A virus and human immunodeficiency virus type 1 (HIV-1). It has a role as a metabolite, an anti-HSV-1 agent, an anti-HIV-1 agent and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a carbohydrate-containing antibiotic, a beta-D-glucoside, a fatty acid derivative and a macrodiolide.


The molecule <smiles>O=C1OC(CC=2C1=C3C(=O)C(=O)C(C4=C(O)C5=C(C=6C(=O)OC(C)CC6C=C5O)C(C4=O)=O)=C(C3=C(O)C2)O)C</smiles> <smiles>O=C1OC(CC=2C1=C3C(=O)C(=O)C(C4=C(O)C5=C(C=6C(=O)OC(C)CC6C=C5O)C(C4=O)=O)=C(C3=C(O)C2)O)C</smiles> is Luteosporin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H](CO)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@H](O)C(O)=O)O[C@H](CO)[C@@H]4O)O[C@]([H])([C@H](CO)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@]([H])([C@@H](O)CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H](CO)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@H](O)C(O)=O)O[C@H](CO)[C@@H]4O)O[C@]([H])([C@H](CO)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@]([H])([C@@H](O)CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino octasaccharide correspnding to the inner core and outer core moieties of the bacterial O-SP--core antigen of Vibrio cholerae O1, serotype Ogawa. It has the role of antigen . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>OC(=O)\C=C/c1ccc(O)cc1</smiles> <smiles>OC(=O)\C=C/c1ccc(O)cc1</smiles> is the cis-form of 4-coumaric acid. It is a conjugate acid of cis-4-coumarate . It is also related to or classified as 4-coumaric acid  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)CC5=CC=CC=C5</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)CC5=CC=CC=C5</smiles> is N-[[(3S,9R,10S)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#20 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#20 . Its functional parent is (3R,11R)-3,11-dihydroxylauric acid . It is a conjugate acid of bhas#20(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C(CCC(=O)[O-])C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+]</smiles> is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the cysteinyl alpha-amino group of 20-carboxyleukotriene E4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of a 20-carboxyleukotriene E4.


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 3-hydroxy group of quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid.


The molecule <smiles>O=C1O[C@H](CC=2C1=C(O)C3=C(OC)C=C(OC)C=C3C2)CCC</smiles> <smiles>O=C1O[C@H](CC=2C1=C(O)C3=C(OC)C=C(OC)C=C3C2)CCC</smiles> is 7_O_methylpenicitor A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@](C)(CCC(O)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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CCC(O)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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has the role of bile acid metabolite . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as cholestanoyl-CoA .


The molecule <smiles>CCCCCC(CCC(=O)[H])O</smiles> <smiles>CCCCCC(CCC(=O)[H])O</smiles> is an hydroxy fatty aldehyde that is nonanal in which one of the hydrogens at position 4 has been replaced by a hydroxy group. It has the role of rat metabolite . Its functional parent is nonanal .  It is also related to or classified as medium-chain fatty aldehyde  . It is also related to or classified as hydroxy fatty aldehyde .


The molecule <smiles>[O-]C(=O)C1CCC(=O)C=C1</smiles> <smiles>[O-]C(=O)C1CCC(=O)C=C1</smiles> is A cyclohexenecarboxylate that is the conjugate base of 4-oxocyclohex-2-ene-1-carboxylic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. Its functional parent is 4-oxocyclohexanecarboxylate . It is also related to or classified as 5-oxo monocarboxylic acid anion , cyclohexenecarboxylate .


The molecule <smiles>CC1CCC(CC(=O)O1)C(C)=C</smiles> <smiles>CC1CCC(CC(=O)O1)C(C)=C</smiles> is A epsilon-lactone that is oxepan-2-one substituted by an isoprenyl group at position 4 and a methyl group at position 7. It is also related to or classified as epsilon-lactone .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O</smiles> is an antifungal metabolite of Sordaria araneosa that inhibits protein synthesis. It has a tetracyclic diterpene glycoside structure. It has a role as a protein synthesis inhibitor and an antifungal agent. It is a glycoside, a tetracyclic diterpenoid and a monosaccharide derivative.


The molecule <smiles>C[C@H](CCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#20. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoleoyl and stearoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 34:1. It derives from a palmitoleic acid and an octadecanoic acid.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C(C(C(=NC2=O)N)O)O)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxy-5,6-dihydrocytosine as the nucleobase. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a nucleoside monophosphate analogue. It derives from a 2'-deoxycytosine 5'-monophosphate.


The molecule <smiles>C[NH2+]CC(O)c1ccccc1</smiles> <smiles>C[NH2+]CC(O)c1ccccc1</smiles> is an ammonium ion that is the conjugate acid of N-methylphenylethanolamine; major species at pH 7.3. It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of N-methylphenylethanolamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O</smiles> <smiles>C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O</smiles> is Dihydrokalafungin.  It is also related to or classified as benzoisochromanequinone  . It is also related to or classified as p-quinones .


The molecule <smiles>Cl.Cl.ClC1=CC=C2C(=NC(C)CCCN(CC)CC)C3=CC(OC)=CC=C3NC2=C1.O.O</smiles> <smiles>Cl.Cl.ClC1=CC=C2C(=NC(C)CCCN(CC)CC)C3=CC(OC)=CC=C3NC2=C1.O.O</smiles> is quinacrine Hydrochloride is the dihydrochloride salt of the 9-aminoacridine derivative quinacrine with potential antineoplastic and antiparasitic activities. Quinacrine may inhibit the transcription and activity of both basal and inducible nuclear factor-kappaB (NF-kappaB), which may result in the induction of tumor suppressor p53 transcription, the restoration of p53-dependent apoptotic pathways, and tumor cell apoptosis. Continuous NF-kappaB signaling, present in many tumors and in chronic inflammatory processes, promotes the expression of antiapoptotic proteins and cytokines while downregulating the expression of proapoptotic proteins, such as p53. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C(O)CCC/C=C\[C@H](O)C#C[C@H](O)CCCC</smiles> <smiles>O=C(O)CCC/C=C\[C@H](O)C#C[C@H](O)CCCC</smiles> is Gallicynoic acid A. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C[C@H](CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#1-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)O</smiles> is a C17 saturated fatty acid and trace component of fats in ruminants. It has a role as a mammalian metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a margarate.


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CCS(=O)C)C)CC(=O)OC)CC3=CC=CC=C3</smiles> is a homodetic cyclic peptide isolated from a marine sponge Phakellia sp. It exhibits cytotoxic activity against murine P388 lymphocytic leukemia cells and moderate cancer cell growth inhibitory activity against a panel of human cancer cells. It has a role as a metabolite. It is a homodetic cyclic peptide, a sulfoxide, a carboxylic ester and a macrocycle.


The molecule <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is the methanesulfonic acid salt of dihydroergocristine. It has been used as the for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It is also a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. It has the role of geroprotector . It has the role of vasodilator agent . It has the role of alpha-adrenergic antagonist . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>O=S(=O)(O)O.N=1C=2C=C(N)C=CC2C=C3C=CC(N)=CC13.N=1C=2C=C(N)C=CC2C=C3C=CC(N)=CC13</smiles> <smiles>O=S(=O)(O)O.N=1C=2C=C(N)C=CC2C=C3C=CC(N)=CC13.N=1C=2C=C(N)C=CC2C=C3C=CC(N)=CC13</smiles> is proflavine Hemisulfate is the hemisulfate salt form of proflavine, an acridine-derived fluorescent contrast and disinfectant agent that can potentially be used for cellular imaging and antiseptic purposes. Upon topical application of proflavine hemisulfate, proflavine diffuses into cells and intercalates into DNA, thereby accumulating in and staining the nucleus. It is also related to or classified as organic molecular entity .


The molecule <smiles>OC(=O)[C@@H]1CC(=O)NC(=O)N1</smiles> <smiles>OC(=O)[C@@H]1CC(=O)NC(=O)N1</smiles> is the (S)-enantiomer of dihydroorotic acid that is an intermediate in the metabolism of pyridine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of (S)-dihydroorotate . It is also related to or classified as dihydroorotic acid  .


The molecule <smiles>C1=C(C2=C(C3=C1OC(CC3=O)(O)C)C=C(C=C2O)O)[O-]</smiles> <smiles>C1=C(C2=C(C3=C1OC(CC3=O)(O)C)C=C(C=C2O)O)[O-]</smiles> is an organic anion that is the conjugate base of 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one, arising from the deprotonation of the hydroxy group at position 6; major species at pH 7.3. It is also related to or classified as organic anion , naphtho-gamma-pyrone .


The molecule <smiles>CC1=CC=C(C=C1)C2=CSC3=NC=NC(=C23)N4C=NC5=CC=CC=C54</smiles> <smiles>CC1=CC=C(C=C1)C2=CSC3=NC=NC(=C23)N4C=NC5=CC=CC=C54</smiles> is 4-(1-benzimidazolyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@H](CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#1. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1CC2=C(C(O1)OC)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O</smiles> is an organic heterotricyclic compound that is 4,10-dihydro-1H,3H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, a methoxy group at position 1, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor and a Chaetomium metabolite. It is an organic heterotricyclic compound, a monocarboxylic acid, a member of catechols, a cyclic ketone and a cyclic ether.


The molecule <smiles>CCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-decanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-decanoylglycine.


The molecule <smiles>[C@@]123C=4C5=C(C=CC4C[C@@H](N(CC1)C)[C@]2([H])CC[C@@H]([C@@H]3O5)O)OC.P(O)(O)(O)=O</smiles> <smiles>[C@@]123C=4C5=C(C=CC4C[C@@H](N(CC1)C)[C@]2([H])CC[C@@H]([C@@H]3O5)O)OC.P(O)(O)(O)=O</smiles> is dihydrocodeine phosphate. Its functional parent is codeine . It is also related to or classified as alkaloid phosphate , organoammonium phosphate .


The molecule <smiles>O=C(C1=CC=C(OS(=O)(=O)O)C=C1)CC</smiles> <smiles>O=C(C1=CC=C(OS(=O)(=O)O)C=C1)CC</smiles> is 4'-hydroxypropiophenone sulfate. It is also related to or classified as aryl sulfate , aromatic ketone .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is 2-methoxy-N-[(4R,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C2=C(C3=C1OC(CC3=O)(O)C)C=C(C=C2O)O)O</smiles> <smiles>C1=C(C2=C(C3=C1OC(CC3=O)(O)C)C=C(C=C2O)O)O</smiles> is A naphtho-gamma-pyrone that is 3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one substituted by hydroxy groups at positions 3,6,7 and 9. It is a conjugate acid of 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one(1-) . It is also related to or classified as phenols  . It is also related to or classified as cyclic hemiketal , heptaketide , naphtho-gamma-pyrone .


The molecule <smiles>C1CCCCC1[NH+](C)C</smiles> <smiles>C1CCCCC1[NH+](C)C</smiles> is major microspecies at pH 7.3. Its functional parent is dimethylaminium . It is a conjugate acid of N,N-dimethylcyclohexylamine . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>C[C@H](CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#18-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N=O</smiles> is a pyrimidine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a sulfonamide, a member of pyrimidines and a nitroso compound. It derives from a sulfanilamide.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyuridine 5'-diphosphate (dUDP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dUDP.


The molecule <smiles>O1[C@]2/3C(=NCC[C@H]12)C=C\C3=C/C</smiles> <smiles>O1[C@]2/3C(=NCC[C@H]12)C=C\C3=C/C</smiles> is Abikoviromycin.  It is also related to or classified as gitoxigenin  . It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5</smiles> <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5</smiles> is (6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O</smiles> <smiles>CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O</smiles> is A tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has the role of bacterial metabolite . It is also related to or classified as ether  .  It is also related to or classified as enol  .   It is also related to or classified as enone  . It is also related to or classified as polyphenol , cyclic ketone , tetracenomycin , trisaccharide derivative , aromatic ketone .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5R,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(C(=O)O)N)S</smiles> is a sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has a role as a fundamental metabolite. It is an alpha-amino acid, a polar amino acid and a sulfur-containing amino acid. It contains a sulfanylmethyl group. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine zwitterion.


The molecule <smiles>C[C@H](CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#18. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@](CCC(=O)N)(C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-glutamine substituted by a methyl group at position 2. It derives from a L-glutamine.


The molecule <smiles>CC(C)C(CC(=O)O)N</smiles> is a beta-amino acid that is pentanoic acid substituted at positions 3 and 4 by amino and methyl groups respectively. It has a role as a human metabolite.


The molecule <smiles>O=C1C2=C(O)C=CC=C2[C@]3(O)COC(=CC3=C1)C(=O)NC4=C(O)CCC4=O</smiles> <smiles>O=C1C2=C(O)C=CC=C2[C@]3(O)COC(=CC3=C1)C(=O)NC4=C(O)CCC4=O</smiles> is (+)-Oryzanaphthopyran C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(O)/C(=C/C=C/C=C/C=C/C=C/CC/C=C/C(C(O)C(C(O)/C=C/C=C/C=C/C=C/C=C/CC(O)C(C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)/C=C/CC(O)CC(O)CCCCN)C)C)C)/C</smiles> <smiles>O=C(O)/C(=C/C=C/C=C/C=C/C=C/CC/C=C/C(C(O)C(C(O)/C=C/C=C/C=C/C=C/C=C/CC(O)C(C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)/C=C/CC(O)CC(O)CCCCN)C)C)C)/C</smiles> is Linearmycin C. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CCC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> <smiles>CCC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C2C(=C1)C(C=3C(C2=O)=C(C(=C(C3)CC(OC)=O)C(CC(O)C)=O)O)=O)O</smiles> <smiles>C1=CC(=C2C(=C1)C(C=3C(C2=O)=C(C(=C(C3)CC(OC)=O)C(CC(O)C)=O)O)=O)O</smiles> is A dihydroxyanthraquinone that is chrysazin which is substituted by a 3-hydroxybutanoyl group at position 2 and by a 2-methoxy-2-oxoethyl at position 3. It is also related to or classified as methyl ester  . It is also related to or classified as polyketide  .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as polyphenol , beta-hydroxy ketone .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A brassinosteroid that is 6-deoxocathasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as brassinosteroid , 22-hydroxy steroid .


The molecule <smiles>C[C@H](CCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#18 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#18 . Its functional parent is (3R,10R)-3,10-dihydroxyundecanoic acid . It is a conjugate acid of bhas#18(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O</smiles> is a hydroxyisoflavone that is genistein substituted by an additional hydroxy group at position 2'. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It derives from a genistein. It is a conjugate acid of a 2'-hydroxygenistein(1-).


The molecule <smiles>C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)C)C)C)[C@@H](CCC(=C)C(C)C)C(=O)S</smiles> is a steroid saponin that is ergosta-7,24(28)-diene-21-thioic S-acid attached to an acetyloxy group at position 2, an alpha-L-quinovopyranosyloxy group at position 3 and a methyl group at position 4 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is an acetate ester, a deoxyglucose derivative, a monosaccharide derivative, a steroid ester, a steroid saponin, a monothiocarboxylic acid and a steroid acid.


The molecule <smiles>OC[C@H](O)C(=O)COP(O)(O)=O</smiles> <smiles>OC[C@H](O)C(=O)COP(O)(O)=O</smiles> is the L-enantiomer of erythrulose 1-phosphate. Its functional parent is L-erythrulose . It is a conjugate acid of L-erythrulose 1-phosphate(2-) . It is also related to or classified as erythrulose 1-phosphate  .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@H]1[C@H](O)[C@@H](NC(N)=N)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O</smiles> <smiles>N[C@H]1[C@H](O)[C@@H](NC(N)=N)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O</smiles> is 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 4-phosphate. Its functional parent is scyllo-inositol . It is also related to or classified as scyllo-inositol phosphate .


The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)CC=3NC(/C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C</smiles> <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)CC=3NC(/C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C</smiles> is 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 carbohydrate acid derivative anion .


The molecule <smiles>C=1(C=C(C(=CC1C(=S)N)F)N2N=C(N(C2=O)C)C(F)(F)F)NS(CC)(=O)=O</smiles> <smiles>C=1(C=C(C(=CC1C(=S)N)F)N2N=C(N(C2=O)C)C(F)(F)F)NS(CC)(=O)=O</smiles> is A thiocarboxamide that is benzenecarbothioamide substituted by a fluoro, 4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl, and (ethanesulfonyl)nitrilo groups at positions 3,4 and 6, respectively. It is a herbicide used for the post-emergent control of broad-leaved weeds in corn, cereals, and sugar cane. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as sulfonamide  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as triazoles , thiocarboxamide .


The molecule <smiles>[H]C(=O)OP(O)(O)=O</smiles> <smiles>[H]C(=O)OP(O)(O)=O</smiles> is formyl dihydrogen phosphate. It is a conjugate acid of formyl phosphate(1-) . It is also related to or classified as acyl monophosphate  . It is also related to or classified as one-carbon compound .


The molecule <smiles>C[C@H](CCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#18. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O</smiles> is a galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose. It is a conjugate acid of a 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-).


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP([O-])(=O)O[C@@H]23)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP([O-])(=O)O[C@@H]23)c(=O)n1</smiles> is A 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic CMP by removal of a proton from the cyclic phosphate group. It is also related to or classified as 2',3'-cyclic nucleotide(1-)  .


The molecule <smiles>S([C@@]1(NC(=O)[C@@H](CO)N(C1=O)OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> <smiles>S([C@@]1(NC(=O)[C@@H](CO)N(C1=O)OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> is (+)-acrozine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN(CC([O-])=O)C(N)=N</smiles> <smiles>CN(CC([O-])=O)C(N)=N</smiles> is A monocarboxylic acid anion that is the conjugate base of creatine, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H]C(=O)OP(O)([O-])=O</smiles> <smiles>[H]C(=O)OP(O)([O-])=O</smiles> is formyl phosphate(1-). It is a conjugate acid of formyl phosphate(2-) . It is also related to or classified as acyl monophosphate(1-)  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CC=C5</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CC=C5</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is the 3-alpha-hydroxy epimer of 6-deoxocathasterone. It is also related to or classified as (22S)-22-hydroxy C28-steroid  .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as C28-steroid  . It is also related to or classified as brassinosteroid , 22-hydroxy steroid .


The molecule <smiles>C[C@H](CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#16-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine.


The molecule <smiles>CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium forrestii, Platanus chiapensis and Maytenus chiapensis. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.


The molecule <smiles>O=C(NC1=NC=CC=C1N2CCC(N)(C)CC2)C=3N=C(C=NC3N)C=4N=CC=CC4C(F)(F)F</smiles> <smiles>O=C(NC1=NC=CC=C1N2CCC(N)(C)CC2)C=3N=C(C=NC3N)C=4N=CC=CC4C(F)(F)F</smiles> is darovasertib is an orally available protein kinase C (PKC) inhibitor with potential immunosuppressive and antineoplastic activities. Upon oral administration, darovasertib inds to and inhibits PKC, which prevents the activation of PKC-mediated signaling pathways. This may lead to the induction of cell cycle arrest and apoptosis in susceptible tumor cells. It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@H]1(C([O-])=O)CC[C@@H](O)CC1</smiles> <smiles>[C@H]1(C([O-])=O)CC[C@@H](O)CC1</smiles> is the conjugate base of cis-4-hydroxycyclohexane-1-carboxylic acid; major species at pH 7.3. Its functional parent is cyclohexanecarboxylate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C\C=C(/NC(=O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\C(=C/C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)c3nc(cs3)-c2n1)C(=O)NC[C@H](C)O</smiles> <smiles>C\C=C(/NC(=O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\C(=C/C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)c3nc(cs3)-c2n1)C(=O)NC[C@H](C)O</smiles> is Micrococcin. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(C=C(OC(C1C)=O)/C(/C)=C/CO)OC</smiles> <smiles>C=1(C=C(OC(C1C)=O)/C(/C)=C/CO)OC</smiles> is A member of the class of nectriapyrones that is nectriapyrone that carries a hydroxy group at position 4. It is a fungal metabolite isolated from Diaporthe gulyae. It has the role of fungal metabolite . Its functional parent is nectriapyrone . It is also related to or classified as nectriapyrones .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4S,7S,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](OC(C)=O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](OC(C)=O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that is the 2-O-acetyl derivative of alpha-L-rhamnose. Its functional parent is alpha-L-rhamnopyranose . It is also related to or classified as O-acyl carbohydrate , monosaccharide derivative .


The molecule <smiles>C[C@H](CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#16. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylethanolamine 36:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C</smiles> is a geranylgeranyl diphosphate. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 2-cis,6-trans,10-trans-geranylgeranyl diphosphate(3-).


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A branched pentasaccharide consisting of alpha-L-rhamnose, alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->3), (1->2) and (1->4), to the the mannose residue of which is also linked (1->3) an alpha-D-abequose residue; epitope of the O-antigen polysaccharide in Salmonella. It has the role of epitope . It is also related to or classified as pentasaccharide .


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is the 17,21-diacetate derivative of diflorasone. It is used topically for its anti-inflammatory and antipruritic properties in the treatment of various skin disorders. It has the role of anti-inflammatory drug . It has the role of antipruritic drug . Its functional parent is acetic acid . Its functional parent is diflorasone .  It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as acetate ester  .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 20-oxo steroid , fluorinated steroid .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=CC=N4</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=CC=N4</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>NC(=N)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>NC(=N)N[C@@H](CC(O)=O)C(O)=O</smiles> is an aspartic acid derivative comprising L-aspartic acid carrying an N-amidino substituent. It is a conjugate acid of N-amidino-L-aspartate(2-) . It is a conjugate acid of N-amidino-L-aspartate(1-) .  It is also related to or classified as N-amidinoaspartic acid  . It is also related to or classified as L-aspartic acid derivative .


The molecule <smiles>CC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)CN(C)C(=O)C</smiles> <smiles>CC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)CN(C)C(=O)C</smiles> is N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[25Mg]</smiles> <smiles>[25Mg]</smiles> is the stable isotope of magnesium with relative atomic mass 24.985837, 10.0 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as magnesium atom  .


The molecule <smiles>C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O</smiles> <smiles>C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O</smiles> is A macrolide that is oleandolide having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has the role of metabolite . Its functional parent is oleandolide . It is also related to or classified as glycoside  . It is also related to or classified as macrolide  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>[C@@H]1(C=2C(NC(NC2)=O)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])[C@H]([C@H]1O)O</smiles> <smiles>[C@@H]1(C=2C(NC(NC2)=O)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])[C@H]([C@H]1O)O</smiles> is major species at pH 7.3. It is also related to or classified as nucleoside 5'-triphoshate(4-)  .


The molecule <smiles>S([C@]1(NC(=O)[C@H](CO)N(C1=O)OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> <smiles>S([C@]1(NC(=O)[C@H](CO)N(C1=O)OC)CC=2C3=C(C=CC=C3)NC2)C</smiles> is (-)-acrozine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H](CCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#16 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#16 . Its functional parent is (3R,9R)-3,9-dihydroxydecanoic acid . It is a conjugate acid of bhas#16(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)CO)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which the methyl group that is attached to the double bond of the cyclohexene ring has been oxidised to the corresponding hydroxymethyl group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP2C19. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a primary alcohol.


The molecule <smiles>CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C</smiles> is a hopanoid that is hop-22(29)-ene substituted by beta-hydroxy groups at positions 3 and 7. It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid.


The molecule <smiles>O=C1C=CC(C=C1)C(=O)[O-]</smiles> <smiles>O=C1C=CC(C=C1)C(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as 4-oxo monocarboxylic acid anion .


The molecule <smiles>O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O</smiles> <smiles>O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O</smiles> is the L-enantiomer of mannaric acid. It is a conjugate acid of L-mannarate(1-) . It is also related to or classified as mannaric acid .


The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is [(8S,9R,10S)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-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>O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCC(=O)NCCN1CCC(N(C(=O)CC)C=2C=CC=CC2)CC1</smiles> <smiles>O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCC(=O)NCCN1CCC(N(C(=O)CC)C=2C=CC=CC2)CC1</smiles> is A secondary carboxamide resulting from the formal condendation of the carboxy group of 5-oxo-5-[(2-{4-[phenyl(propanoyl)amino]piperidin-1-yl}ethyl)amino]pentanoic acid with the amino group of glycylglycylglycylglycine. It is a fentanyl hapten that could potentially be used in a therapeutic vaccine to counteract toxicity from exposure to fentanyl and its derivatives. It has the role of hapten . It is also related to or classified as anilide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as glycine derivative , piperidines .


The molecule <smiles>P(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC)(O)(O)=O</smiles> <smiles>P(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC)(O)(O)=O</smiles> is 9-Octadecenoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonoxy)ethyl ester. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  .


The molecule <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@@H](C=7C=C(C(=CC7)O)OC=8C=C5C=C(C8)O)NS(C=9C=CC(=CC9)C)(=O)=O)=O)(C(N[C@]%10([H])C%11=CC=C(O)C(=C%11)C%12=C(C=C(C=C%12O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%13O[C@H](CO)[C@H]([C@@H]([C@H]%13NC(=O)C)O)O)NC%10=O)O)[H])C3</smiles> <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@@H](C=7C=C(C(=CC7)O)OC=8C=C5C=C(C8)O)NS(C=9C=CC(=CC9)C)(=O)=O)=O)(C(N[C@]%10([H])C%11=CC=C(O)C(=C%11)C%12=C(C=C(C=C%12O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%13O[C@H](CO)[C@H]([C@@H]([C@H]%13NC(=O)C)O)O)NC%10=O)O)[H])C3</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-22-[(4-methylphenyl)sulfonylamino]-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(O)(=O)O)[C@H]([C@H]1O)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(O)(=O)O)[C@H]([C@H]1O)O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate in which the pyrimidine element is 5-methyluracil. Derived from breakdown of an RNA molecule, typically a tRNA modified at position 54 (U to T). Its functional parent is ribothymidine . It is a conjugate acid of TMP(2-) . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)OC)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.


The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]2N)O[C@@H]1OP(O)(O)=O</smiles> <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]2N)O[C@@H]1OP(O)(O)=O</smiles> is an amino disaccharide (1,4'-bisphosphorylated glucosamine disaccharide) corresponding to the carbohydrate portion of E. coli J-5 lipid A. It is also related to or classified as oligosaccharide phosphate , amino disaccharide .


The molecule <smiles>[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@@H](C)O</smiles> <smiles>[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@@H](C)O</smiles> is A carboxylic ester compound formed from condensation between retronecine and (2S,3R)-2,3-dihydroxy-2-isopropylbutanoic acid. It is also related to or classified as carboxylic ester  . It is also related to or classified as azabicycloalkane , pyrrolizines .


The molecule <smiles>C[C@H](CCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#16. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCC(=O)NCC(=O)O)O</smiles> is a C-nitro compound that is the N-(p-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has a role as an epitope. It is a C-nitro compound, a phosphonic ester and a N-acylglycine.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as oleyl (9Z-octadecenyl). It is a 1-alkyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine O-18:1.


The molecule <smiles>CN(CC([O-])=O)C(N)=[NH2+]</smiles> <smiles>CN(CC([O-])=O)C(N)=[NH2+]</smiles> is zwitterionic form of creatine arising from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a conjugate acid of creatinate . It is also related to or classified as zwitterion  .


The molecule <smiles>C[C@H](C[C@H](N)C([O-])=O)C(O)=O</smiles> <smiles>C[C@H](C[C@H](N)C([O-])=O)C(O)=O</smiles> is an alpha-amino-acid anion that is the conjugate base of (4R)-4-methyl-L-glutamic acid resulting from the deprotonation of the alpha-carboxy group. It is a potent agonist of the kainate receptors GluK1 and GluK2. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>COCC(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> <smiles>COCC(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(C(N(C)C1=CC(C)=CC=C1)=S)C2=CC3=C(C=C2)C4CC3CC4</smiles> <smiles>O(C(N(C)C1=CC(C)=CC=C1)=S)C2=CC3=C(C=C2)C4CC3CC4</smiles> is Tolciclate. It has the role of antifungal drug . It is also related to or classified as monothiocarbamic ester .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]1O)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]1O)O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate in which the pyrimidine element is 5-methyluracil; major species at pH 7.3. Its functional parent is uridine 5'-monophosphate(2-) . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate(2-)  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups and the reducing-end N-acetyl-beta-D-glucosamine residue is substituted at position 6 by an alpha-L-fucosyl group. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H](CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#14-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(C[C@H]5OC(=O)C6=CC=CC=C6)(C)C)CO)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O</smiles> is a triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a benzoate ester, a diol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid.


The molecule <smiles>[67Zn]</smiles> <smiles>[67Zn]</smiles> is the stable isotope of zinc with relative atomic mass 66.927131, 4.10 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as zinc(0)  .


The molecule <smiles>OC[C@H](O)CS([O-])(=O)=O</smiles> <smiles>OC[C@H](O)CS([O-])(=O)=O</smiles> is A 3-sulfopropanediol(1-) that has S-configuration. It is also related to or classified as 3-sulfopropanediol(1-)  .


The molecule <smiles>[C@@H]1(N2C(N=C(N)C(=C2)C)=O)O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]1O)O</smiles> <smiles>[C@@H]1(N2C(N=C(N)C(=C2)C)=O)O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]1O)O</smiles> is the ribonucleoside monophosphate oxoanion that is 5-methyl-CMP protonated to pH 7.3. Its functional parent is cytidine 5'-monophosphate(2-) . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate(2-)  .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4R,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C(OC1O)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal.


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A tetrasaccharide consisting of alpha-D-abequose, alpha-D-mannose, alpha-L-rhamnose and alpha-D-galactose residues linked sequentially (1->3), (1->4) and (1->3); epitope of the O-antigen polysaccharide in Salmonella. It has the role of epitope . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>C[C@H](CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#14. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol in which the acyl group is specified as oleoyl. It is a 1-acyl-sn-glycerol and a 1-oleoylglycerol. It derives from an oleic acid.


The molecule <smiles>C(CCN=C(N)N)CN</smiles> is a primary amino compound and a member of guanidines. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of an agmatinium(2+).


The molecule <smiles>C1(=CC(=CC=C1)F)CO</smiles> <smiles>C1(=CC(=CC=C1)F)CO</smiles> is A member of the class of benzyl alcohols that is benzyl alcohol substituted by a fluoro group at position 3.  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>C(OC(C1(CC=2C=CC(F)=CC2)CN(C=3C=CC=CC3)CC=4N=NN(CC=5C=CC(Cl)=C(Cl)C5)C14)=O)C</smiles> <smiles>C(OC(C1(CC=2C=CC(F)=CC2)CN(C=3C=CC=CC3)CC=4N=NN(CC=5C=CC(Cl)=C(Cl)C5)C14)=O)C</smiles> is Ethyl 1-[(3,4-dichlorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-5-phenyl-4,6-dihydrotriazolo[4,5-c]pyridine-7-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as triazolopyridine .


The molecule <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@H](NS(=O)(=O)CCCCCCCC)C=7C=C(C(=CC7)O)OC=8C=C5C=C(C8)O)=O)(C(N[C@]9([H])C%10=CC=C(O)C(=C%10)C%11=C(C=C(C=C%11O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%12O[C@H](CO)[C@H]([C@@H]([C@H]%12NC(=O)C)O)O)NC9=O)O)[H])C3</smiles> <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@H](NS(=O)(=O)CCCCCCCC)C=7C=C(C(=CC7)O)OC=8C=C5C=C(C8)O)=O)(C(N[C@]9([H])C%10=CC=C(O)C(=C%10)C%11=C(C=C(C=C%11O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%12O[C@H](CO)[C@H]([C@@H]([C@H]%12NC(=O)C)O)O)NC9=O)O)[H])C3</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-22-(octylsulfonylamino)-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>P(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC)(O)(O)=O</smiles> <smiles>P(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC)(O)(O)=O</smiles> is Glycerol 1-(9Z-octadecenoate) 2-tetradecanoate 3-phosphate. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  .


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of CTP; major species present at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleoside 5'-triphoshate(4-)  .


The molecule <smiles>CC1=CC(=C(C=C1)NC2=C(C=CC=N2)C(=O)NCC3=CC=CS3)C</smiles> <smiles>CC1=CC(=C(C=C1)NC2=C(C=CC=N2)C(=O)NCC3=CC=CS3)C</smiles> is 2-(2,4-dimethylanilino)-N-(thiophen-2-ylmethyl)-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C[C@H](CCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#14. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)N)C2=CNC=C2</smiles> is a member of the class of pyrroles carrying a 2-amino-3-chlorophenyl substituent at position 3. It has a role as a bacterial metabolite. It is a member of pyrroles, a member of monochlorobenzenes, a substituted aniline and an indole alkaloid.


The molecule <smiles>CC(C)CCCCCCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of 7-methyloctyl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a 7-methyloctyl hydrogen sulfate.


The molecule <smiles>O([C@@H]1OC([C@H](O)[C@H](O)C1O[C@@H]2OC([C@@H](O)[C@H](O)C2O)CO)CO)C3[C@@H](O)[C@H](O)C(O[C@H]3OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC(O)=C(O)C=C6)CO</smiles> <smiles>O([C@@H]1OC([C@H](O)[C@H](O)C1O[C@@H]2OC([C@@H](O)[C@H](O)C2O)CO)CO)C3[C@@H](O)[C@H](O)C(O[C@H]3OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC(O)=C(O)C=C6)CO</smiles> is Quercetin 3-glucosyl-(1->2)-galactosyl-(1->2)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@H]1(N2C(N=C(N)C(=C2)C)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])[C@H]([C@H]1O)O</smiles> <smiles>[C@@H]1(N2C(N=C(N)C(=C2)C)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])[C@H]([C@H]1O)O</smiles> is the ribonucleoside triphosphate oxoanion that is 5-methyl-CTP protonated to pH 7.3. Its functional parent is CTP(4-) . It is also related to or classified as nucleoside 5'-triphoshate(4-)  .


The molecule <smiles>C[C@H](C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#12-CoA. It is also related to or classified as organic molecular entity .


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)CCl)O)O)CCl)O)O)Cl)O</smiles> is a disaccharide derivative consisting of 4-chloro-4-deoxy-alpha-D-galactopyranose and 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose units linked by a glycosidic bond. It has a role as an environmental contaminant, a xenobiotic and a sweetening agent. It is a disaccharide derivative and an organochlorine compound.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)OC[C@H]([C@@H]([C@@H]([C@H](CO)NC(=O)C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)NC(=O)C)O)O)CO)CO)O)O</smiles> is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two D-GalNAc-(1->4)-D-GlcNAc moities attached via (1->3)- and (1->6)-linkages. It has a role as a carbohydrate allergen. It is an oligosaccharide derivative and a glucosamine oligosaccharide.


The molecule <smiles>CCN(CC)CCO</smiles> <smiles>CCN(CC)CCO</smiles> is A member of the class of ethanolamines that is aminoethanol in which the hydrogens of the amino group are replaced by ethyl groups. Its functional parent is ethanolamine . It is also related to or classified as primary alcohol  . It is also related to or classified as ethanolamines , tertiary amino compound .


The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4([C@H](OC(=O)C)C[C@H](OC(=O)C)C5(C)C)C)C)C</smiles> <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4([C@H](OC(=O)C)C[C@H](OC(=O)C)C5(C)C)C)C)C</smiles> is 1-acetoxychevalone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O([C@]([C@@]1([N+]2(C([C@@]([C@](C1([H])[H])(C(C2([H])[H])([H])[H])[H])(C(=C([H])[H])[H])[H])([H])[H])C([H])([H])[H])[H])(C3=C4C(=NC(=C3[H])[H])C(=C(C(OC([H])([H])[H])=C4[H])[H])[H])[H])[H]</smiles> <smiles>O([C@]([C@@]1([N+]2(C([C@@]([C@](C1([H])[H])(C(C2([H])[H])([H])[H])[H])(C(=C([H])[H])[H])[H])([H])[H])C([H])([H])[H])[H])(C3=C4C(=NC(=C3[H])[H])C(=C(C(OC([H])([H])[H])=C4[H])[H])[H])[H])[H]</smiles> is n-methyl-quinidine (NMQ)is a low permeability amphipathic monoquaternary molecule. It is also related to or classified as organic molecular entity .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=C(O)C=C4)CO</smiles> is Neoliquiritin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(=O)CCS([O-])(=O)=O</smiles> <smiles>[H]C(=O)CCS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of 3-oxopropane-1-sulfonic acid, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as alkanesulfonate oxoanion  .


The molecule <smiles>C(NC1=CC=C(C=C1)Cl)(NC=2C=CC(=CC2)Cl)=O</smiles> <smiles>C(NC1=CC=C(C=C1)Cl)(NC=2C=CC(=CC2)Cl)=O</smiles> is A phenylurea that is urea in which one of the hydrogens of each amino group is replaced by a 4-chlorophenyl group. It is also related to or classified as phenylureas , monochlorobenzenes .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#12. It is also related to or classified as organic molecular entity .


The molecule <smiles>COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O</smiles> is a flavonolignan isolated from Silybum marianum. It has a role as a plant metabolite. It is a flavonolignan, a polyphenol, a member of guaiacols and a secondary alpha-hydroxy ketone.


The molecule <smiles>CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O</smiles> is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.


The molecule <smiles>C[C@@]1([C@H]2[C@H](C(O)=O)[C@@]34CC(=C)[C@@](O)(C3)CC[C@H]4C2=CC(=O)[C@@H]1O)C(O)=O</smiles> <smiles>C[C@@]1([C@H]2[C@H](C(O)=O)[C@@]34CC(=C)[C@@](O)(C3)CC[C@H]4C2=CC(=O)[C@@H]1O)C(O)=O</smiles> is A tetracyclic diterpenoid obtained by catabolism of gibberellin A8. It has the role of metabolite . Its functional parent is gibberellin A8 . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as enone  . It is also related to or classified as dicarboxylic acid , tetracyclic diterpenoid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-cyclohexyl-3-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1</smiles> <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1</smiles> is A purine 2'-deoxyribonucleoside 5'-diphosphate having adenine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of dADP(3-) . It is also related to or classified as 2'-deoxyadenosine 5'-phosphate , purine 2'-deoxyribonucleoside 5'-diphosphate .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OCC(C(=O)C3=C(O)C2)C=4C(OC)=CC=5OCOC5C4)COC(=O)CC(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OCC(C(=O)C3=C(O)C2)C=4C(OC)=CC=5OCOC5C4)COC(=O)CC(O)=O</smiles> is Cicerin 7-(6-malonylglucoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C(NC1=CC=C(C=C1)OC(F)(F)F)(NC2CCN(CC2)S(=O)(=O)C)=O</smiles> <smiles>C(NC1=CC=C(C=C1)OC(F)(F)F)(NC2CCN(CC2)S(=O)(=O)C)=O</smiles> is A phenylurea that is urea substituted by 1-(methylsulfonyl)piperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has the role of EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor . It is also related to or classified as phenylureas .


The molecule <smiles>C[C@H](C[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](C[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#12. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)CCCCCCC/C=C\\C(=O)N1CCCCC1</smiles> is an N-acylpiperidine resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the amino group of piperidine. It is an enamide, a fatty amide, a N-acylpiperidine and a tertiary carboxamide. It derives from a piperidine.


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a monomethoxyflavone that is quercetin in which the hydroxy group at position 3' is replaced by a methoxy group. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor, an anticoagulant and a metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of an isorhamnetin(1-).


The molecule <smiles>O=C1N(OC)[C@@](OC)(C(=O)NC1=C)CC=2C3=C(C=CC=C3)NC2</smiles> <smiles>O=C1N(OC)[C@@](OC)(C(=O)NC1=C)CC=2C3=C(C=CC=C3)NC2</smiles> is Oidioperazine D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(NC1=CC=C(C=C1)OC(F)(F)F)(NC2CCN(CC2)C(=O)C)=O</smiles> <smiles>C(NC1=CC=C(C=C1)OC(F)(F)F)(NC2CCN(CC2)C(=O)C)=O</smiles> is A phenylurea that is urea substituted by 1-acetylpiperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has the role of EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor . It is also related to or classified as phenylureas .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo in which the terminal Kdo residue has alpha anomeric configuration. A branched octasaccharide corresponding to the core oligosaccharide of N. meningitis L3,7,9 type.


The molecule <smiles>C[C@H](CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#10-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC/C=C/C(C#CCC(C=C)O)O</smiles> is a glycol that is (8E)-undeca-1,8-dien-5-yne with the two hydroxy substituents located at positions 3 and 7. It is a glycol, an olefinic compound, a secondary alcohol and an acetylenic compound.


The molecule <smiles>C(C(=O)/C=C\\C(=O)O)C(=O)O</smiles> is a 4-oxohex-2-enedioic acid with a Z-configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a maleylacetate.


The molecule <smiles>O=C1O/C(=C(\C2=CC=C(O)C=C2)/C(=O)O)/C(=C1C=3C=4C=5C(OC(C5C=C(C4)C=6C(=O)O\C(\C6O)=C(/C7=CC=C(O)C=C7)\C(=O)O)=O)=C(C3)O)O</smiles> <smiles>O=C1O/C(=C(\C2=CC=C(O)C=C2)/C(=O)O)/C(=C1C=3C=4C=5C(OC(C5C=C(C4)C=6C(=O)O\C(\C6O)=C(/C7=CC=C(O)C=C7)\C(=O)O)=O)=C(C3)O)O</smiles> is Norbadion A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O[C@@H]1C=CC=C([C@@H]1C(O)=O)C(=O)CCC(O)=O</smiles> <smiles>O[C@@H]1C=CC=C([C@@H]1C(O)=O)C(=O)CCC(O)=O</smiles> is the (1S,6R)-stereoisomer of 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid. It is a conjugate acid of (1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate(2-) . It is also related to or classified as 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid  .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> is N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12NC(O)[C@]3([H])NC(=O)[C@@]4([H])NC(=O)[C@](CC=5C=C(Cl)C(OC6=C(O)C(=CC3=C6)OC7=CC=C(C=C7Cl)[C@@]([H])(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(=O)C)[C@]([H])(C(=O)N[C@@H](C(=O)O)C9=C(C%10=CC1=CC=C%10O)C(O)=CC(=C9)O)NC2=O)=CC5)([H])NC(=O)[C@H](N%11C(=O)C(SCCCCCC)=C(SCCCCCC)C%11=O)C=%12C=C(C(=CC%12)O)OC=%13C=C4C=C(C%13)O</smiles> <smiles>[H][C@@]12NC(O)[C@]3([H])NC(=O)[C@@]4([H])NC(=O)[C@](CC=5C=C(Cl)C(OC6=C(O)C(=CC3=C6)OC7=CC=C(C=C7Cl)[C@@]([H])(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(=O)C)[C@]([H])(C(=O)N[C@@H](C(=O)O)C9=C(C%10=CC1=CC=C%10O)C(O)=CC(=C9)O)NC2=O)=CC5)([H])NC(=O)[C@H](N%11C(=O)C(SCCCCCC)=C(SCCCCCC)C%11=O)C=%12C=C(C(=CC%12)O)OC=%13C=C4C=C(C%13)O</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>CCCCCCCCCC1=CC=CO1</smiles> <smiles>CCCCCCCCCC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a nonyl group. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of fungal metabolite . It is also related to or classified as furans .


The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O</smiles> <smiles>COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'. It has the role of plant metabolite . It has the role of phytoestrogen . Its functional parent is daidzein . It is a conjugate acid of formononetin(1-) . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is (6S,7R,8S)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#10. It is also related to or classified as organic molecular entity .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H](C(O3)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O</smiles> is a mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->2) and alpha(1->6), while to the residue proximal to that at the reducing end is linked alpha(1->6) the fourth D-mannose residue.


The molecule <smiles>C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@@H](CO)[C@H](CO)O)CC(=O)[O-].[Gd+3]</smiles> is a gadolinium coordination entity consisting of a central Gd(III) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.


The molecule <smiles>O=C/1N([C@@H](C(=O)N\C1=C/C2=CC=CC=C2)CC(C)C)C</smiles> <smiles>O=C/1N([C@@H](C(=O)N\C1=C/C2=CC=CC=C2)CC(C)C)C</smiles> is (6R,3Z)-3-benzylidene-6-isobutyl-1-methylpiperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is N-[(3R,9S,10S)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(OCC(=O)O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+](=O)[O-]</smiles> <smiles>O=C(OCC(=O)O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+](=O)[O-]</smiles> is an aromatic ether that is 2-chloro-4-(trifluoromethyl)phenol in which the hydroxy group is replaced by a 3-[(carboxymethoxy)carbonyl]-4-nitrophenoxy group. It is a post-emergence herbicide used for the control of broad leaf weeds and grasses. It has the role of herbicide . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as monocarboxylic acid , aromatic ether , C-nitro compound , benzoate ester , monochlorobenzenes , (trifluoromethyl)benzenes .


The molecule <smiles>OC(=O)CC\C=C\CC/C=C/CC/C=C/C\C=C\CC/C=C/CC</smiles> <smiles>OC(=O)CC\C=C\CC/C=C/CC/C=C/C\C=C\CC/C=C/CC</smiles> is 4,8,12,15,19-Docosapentaenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CC1=C(SC2=C1C(=O)NC(=N2)CSC3=NN=C(N3C4CCCCC4)CC5=CC=CS5)C</smiles> <smiles>CC1=C(SC2=C1C(=O)NC(=N2)CSC3=NN=C(N3C4CCCCC4)CC5=CC=CS5)C</smiles> is 2-[[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-5,6-dimethyl-3H-thieno[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>C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1O)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1O)C(O)=O</smiles> is an L-threonine derivative in which L-threonine is linked via its nitrogen to C-6 of the non-reducing-end galactose residue of 3-O-acetyl-alpha-D-galacto-hexodialdo-1,5-pyranosyl-(1->3)-N-acetyl-acetamido-2-deoxy-beta-D-galactosamine; an important threonine-containing epitope of the Proteus penneri O-specific polysaccharide. It has the role of epitope . It is also related to or classified as amino disaccharide , L-threonine derivative .


The molecule <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. It has the role of plant metabolite . It has the role of food component . Its functional parent is trans-caffeic acid . Its functional parent is (-)-quinic acid . It is a conjugate acid of chlorogenate . It is also related to or classified as tannin , cinnamate ester .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol, a cholestanoid and a Delta(5),Delta(7)-sterol. It has a role as a human metabolite and a mouse metabolite.


The molecule <smiles>C[Se+](CC[C@@H](C(=O)[O-])[NH3+])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is an organic cation that is the zwitterionic tautomer of L-adenosylselenomethionine arising from shift of the proton from the carboxy group to the amino group; major species at pH 7.3. It is a tautomer of a L-adenosylselenomethionine.


The molecule <smiles>CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O</smiles> <smiles>CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O</smiles> is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of egualen. It is also related to or classified as arenesulfonate oxoanion .


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


The molecule <smiles>[C@@]12([C@]3([C@@]([C@@]4([C@](C(OC(C[C@@H]4OC(C)=O)=O)(C)C)(CC3=O)[H])C)(CC[C@@]1(C)[C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=6C=COC6)[H])C)[C@H](O2)C([O-])=O</smiles> <smiles>[C@@]12([C@]3([C@@]([C@@]4([C@](C(OC(C[C@@H]4OC(C)=O)=O)(C)C)(CC3=O)[H])C)(CC[C@@]1(C)[C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=6C=COC6)[H])C)[C@H](O2)C([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as epoxy monocarboxylic acid , 5-oxo monocarboxylic acid anion .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4R,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CC1=C[NH+]c2ccccc12)C(O)=O</smiles> <smiles>N[C@@H](CC1=C[NH+]c2ccccc12)C(O)=O</smiles> is L-tryptophanyl radical cation. Its functional parent is L-tryptophan . It is a conjugate acid of L-tryptophanyl radical . It is also related to or classified as tryptophanyl radical cation  .


The molecule <smiles>C(NC1=C(C=C(C=C1)Cl)OS(=O)(=O)O)(NC2=CC=C(C(=C2)Cl)Cl)=O</smiles> <smiles>C(NC1=C(C=C(C=C1)Cl)OS(=O)(=O)O)(NC2=CC=C(C(=C2)Cl)Cl)=O</smiles> is A phenylurea that is urea substituted by 4-chloro-2-sulfooxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas , monochlorobenzenes .


The molecule <smiles>CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A fully saturated beta-D-mannose polyisoprenoid phosphoglycolipid (C27 chain-length) obtained from Mycobacterium tuberculosis.  It is also related to or classified as glycophospholipid  . It is also related to or classified as mannose phosphate .


The molecule <smiles>C[C@H](CCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#10 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has the role of Caenorhabditis elegans metabolite . Its functional parent is ascr#10 . Its functional parent is (3R,8R)-3,8-dihydroxynonanoic acid . It is a conjugate acid of bhas#10(1-) . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)NCCCC[NH+]=C(N)N)O</smiles> is a p-coumaroylagmatine(1+) in which the double bond of the coumaroyl component has Z-geochemistry. It is a conjugate base of a (Z)-p-coumaroylagmatine.


The molecule <smiles>CC1(C(C(C2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)OC)O)C</smiles> is a member of the class of rotenones that is 4',5'-dihydrotephrosin substituted by hydroxy groups at positions 11 and 5' and a methoxy group at position 4'. It is isolated from the stems of Tephrosia toxicaria and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a member of rotenones and a tertiary alpha-hydroxy ketone. It derives from a tephrosin.


The molecule <smiles>C1(=CC(=CC=C1)F)C([H])=O</smiles> <smiles>C1(=CC(=CC=C1)F)C([H])=O</smiles> is A member of the class of benzaldehydes that is benzaldehyde substituted by a fluoro group at position 3.  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzaldehydes .


The molecule <smiles>C(NC1=C(C=C(C=C1)Cl)O)(NC2=CC=C(C(=C2)Cl)Cl)=O</smiles> <smiles>C(NC1=C(C=C(C=C1)Cl)O)(NC2=CC=C(C(=C2)Cl)Cl)=O</smiles> is A phenylurea that is urea substituted by 4-chloro-2-hydroxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenylureas , monochlorobenzenes .