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)CC4=CC=NC=C4</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)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9R,10S)-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Ca+2].OC(C(CO)(C)C)C(=O)NCCC([O-])=O.OC(C(CO)(C)C)C(=O)NCCC([O-])=O</smiles> <smiles>[Ca+2].OC(C(CO)(C)C)C(=O)NCCC([O-])=O.OC(C(CO)(C)C)C(=O)NCCC([O-])=O</smiles> is Calcium DL-pantothenate. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Cl/C=C/C#CCCCC(NC(=O)C)C(C(=O)OC)CCCCCC(Cl)Cl</smiles> <smiles>Cl/C=C/C#CCCCC(NC(=O)C)C(C(=O)OC)CCCCCC(Cl)Cl</smiles> is Taveuniamide A. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CC2=C(C(=CC(=C2C(=N1)C)OC)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O</smiles> is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has a role as a metabolite, an antiplasmodial drug, a trypanocidal drug and an antileishmanial agent. It is an isoquinoline alkaloid, a member of naphthols, a methoxynaphthalene, an aromatic ether, a member of methylnaphthalenes, a biaryl and a member of isoquinolines.


The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)C(CCCCCCCCCCCCCCCCCO[C@H]4[C@@H](C[C@H]([C@@H](O4)C)O)O)=O</smiles> <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)C(CCCCCCCCCCCCCCCCCO[C@H]4[C@@H](C[C@H]([C@@H](O4)C)O)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#32. Its functional parent is oscr#32 . It is a conjugate acid of oscr#32-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>Oc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1</smiles> <smiles>Oc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1</smiles> is A member of the class of pterocarpans carrying three hydroxy substituents at positions 3, 6a and 9. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of plant metabolite . It has the role of phytoestrogen . It is also related to or classified as pterocarpans  .


The molecule <smiles>C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC</smiles> is an acylcholine in which the acyl group specified is sinapoyl. It has a role as a photosynthetic electron-transport chain inhibitor, an antioxidant and a plant metabolite. It derives from a trans-sinapic acid.


The molecule <smiles>NC1=NC(NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)[C@H]3O)=O</smiles> <smiles>NC1=NC(NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)[C@H]3O)=O</smiles> is A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of 2-oxo-ATP; major microspecies at pH 7.3. It is also related to or classified as nucleoside 5'-triphoshate(4-)  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(OC2=C1C=CC(=C2)OC(=O)C)(C)C)C3=CC=C(C=C3)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by a methyl groups at positions 2, 2 and 4 and a 4-methoxyphenyl group at position 3 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[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)CNC</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)CNC</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. 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)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CSCC(O)=O</smiles> <smiles>CSCC(O)=O</smiles> is A sulfur-containing carboxylic consisting of thioglycolic acid carrying an S-methyl substituent. It has the role of xenobiotic metabolite . Its functional parent is thioglycolic acid . It is a conjugate acid of (methylthio)acetate .   It is also related to or classified as methyl sulfide  . It is also related to or classified as monocarboxylic acid , sulfur-containing carboxylic acid .


The molecule <smiles>C12=C(C=CC(=C1N=CC=C2)OCC(=O)O)Cl</smiles> <smiles>C12=C(C=CC(=C1N=CC=C2)OCC(=O)O)Cl</smiles> is A member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a carboxymethoxy group at position 8. It has the role of herbicide safener .    It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid , quinolines , aromatic ether .


The molecule <smiles>O(C[C@H]([C@@H]([C@H](C(O)=O)O)O)O)P(O)(=O)O</smiles> <smiles>O(C[C@H]([C@@H]([C@H](C(O)=O)O)O)O)P(O)(=O)O</smiles> is an aldonic acid phosphate that is D-xylonic acid carrying a single phosphate group at the 5-position. Its functional parent is D-xylonic acid . It is a conjugate acid of 5-phospho-D-xylonate (3-) . It is also related to or classified as aldonic acid phosphate , xylonic acid derivative .


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=N3</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=N3</smiles> is 2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-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>CCCOC(=O)C1=CC=C(C=C1)O</smiles> is the benzoate ester that is the propyl ester of 4-hydroxybenzoic acid. Preservative typically found in many water-based cosmetics, such as creams, lotions, shampoos and bath products. Also used as a food additive. It has a role as an antifungal agent and an antimicrobial agent. It is a benzoate ester, a member of phenols and a paraben. It derives from a propan-1-ol and a 4-hydroxybenzoic acid.


The molecule <smiles>O=C1NC(C(=O)N(C1(O)CC=2C3=C(C=CC=C3)NC2)OC)CO</smiles> <smiles>O=C1NC(C(=O)N(C1(O)CC=2C3=C(C=CC=C3)NC2)OC)CO</smiles> is Oidioperazine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#32, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is the S-adenosyl derivative of methioninamine. It acts as the aminopropyl donor in the biosynthesis of the polyamines, spermidine and spermine. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . Its functional parent is 3-methylthiopropylamine . It is also related to or classified as adenosines , sulfonium compound .


The molecule <smiles>CC(=O)C1=CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C</smiles> is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin and a methyl ketone.


The molecule <smiles>O=C1O[C@H](CCCC(=O)[C@@H](O)[C@@H](CC=CC2=C1C(O)=CC(=C2OC)OC)O)C</smiles> <smiles>O=C1O[C@H](CCCC(=O)[C@@H](O)[C@@H](CC=CC2=C1C(O)=CC(=C2OC)OC)O)C</smiles> is Hamigeromycin C. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an L-cystein-S-yl group at position 6 (6R). Its functional parent is icosa-7,9,11,14-tetraenoic acid . It is a conjugate acid of leukotriene E4(1-) . It is also related to or classified as leukotriene  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as L-cysteine thioether , amino dicarboxylic acid , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1N2CN3CN1C[N+](C2)(C3)C/C=C/Cl.[Cl-]</smiles> is a quaternary ammonium salt derived from hexamethylenetetramine; used as a preservative in many cosmetics and industrial substances. Also acts as a disinfectant and allergenic agent. It has a role as a disinfectant, an antibacterial agent, a hapten and an allergen. It is a quaternary ammonium salt and an organochlorine compound. It derives from a hexamethylenetetramine.


The molecule <smiles>COP(=S)(OC)SCn1nnc2ccccc2c1=O</smiles> <smiles>COP(=S)(OC)SCn1nnc2ccccc2c1=O</smiles> is A member of the class of  benzotriazines that is  1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3. It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate , benzotriazines .


The molecule <smiles>Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C</smiles> <smiles>Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C</smiles> is the hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of anti-asthmatic drug . It has the role of prodrug . It is also related to or classified as carbamate ester , phenylethanolamines , hydrochloride .


The molecule <smiles>OC(=O)c1c2ccccc2cc2ccccc12</smiles> <smiles>OC(=O)c1c2ccccc2cc2ccccc12</smiles> is an anthroic acid carrying the carboxy substituent at position 9. It is also related to or classified as anthroic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)C(=O)O[C@@H]1CO</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)C(=O)O[C@@H]1CO</smiles> is A disaccharide that is N-acetyl-D-glucosamino-1,5-lactone in which the hydroxy group at position 5 is replaced by a 2-acetamido-2-deoxy-beta-D-glucopyranosyl group. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is N-acetyl-D-glucosamino-1,5-lactone . It is also related to or classified as disaccharide  .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCN)O)O)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCN)O)O)O)O)O)O</smiles> is an alpha-D-galactoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C1CCOC1</smiles> is a cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen. It has a role as a polar aprotic solvent. It is a member of oxolanes, a saturated organic heteromonocyclic parent, a cyclic ether and a volatile organic compound.


The molecule <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=3O[C@]4([N@+]([O-])(C(O)=C([C@H](CC)C)N(C4=O)O)OC3C=C2)[C@@H](CC)C)O)C5=CC=C(O)C=C5</smiles> <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=3O[C@]4([N@+]([O-])(C(O)=C([C@H](CC)C)N(C4=O)O)OC3C=C2)[C@@H](CC)C)O)C5=CC=C(O)C=C5</smiles> is Sarcoviolin beta. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(C([O-])=O)c1ccc(O)c(O)c1</smiles> <smiles>OC(C([O-])=O)c1ccc(O)c(O)c1</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid. It has the role of human metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C/C=C\\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several plant species including Rhazya stricta, Tabernaemontana dichotoma and Aspidosperma pyricollum. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester, a primary alcohol, an organic heterotetracyclic compound and an Aspidosperma alkaloid. It is a conjugate base of a 15alpha-stemmadenine(1+).


The molecule <smiles>[C@@H](O)([C@@H](COP(OP(=O)([O-])OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O)(=O)[O-])O)[C@H](O)C(=O)CO</smiles> <smiles>[C@@H](O)([C@@H](COP(OP(=O)([O-])OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O)(=O)[O-])O)[C@H](O)C(=O)CO</smiles> is major microspecies at pH 7.3. It is also related to or classified as CDP-sugar  .


The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(\C=C\CCCCCCCCCCCCCCCO[C@H]4[C@@H](C[C@H]([C@@H](O4)C)O)O)=O</smiles> <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(\C=C\CCCCCCCCCCCCCCCO[C@H]4[C@@H](C[C@H]([C@@H](O4)C)O)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#31-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCCCC)O</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 38:0(1-).


The molecule <smiles>[C@@]123[C@](CC[C@@H]([C@]14O[C@@]5([C@](C4)([C@H]([C@@](C([C@@]5(C)O)=O)(C(=O)OC)[H])C)C)OOC2)C)([H])C(OC(CC3)=O)(C)C</smiles> <smiles>[C@@]123[C@](CC[C@@H]([C@]14O[C@@]5([C@](C4)([C@H]([C@@](C([C@@]5(C)O)=O)(C(=O)OC)[H])C)C)OOC2)C)([H])C(OC(CC3)=O)(C)C</smiles> is fumigatonoid A. It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , meroterpenoid .


The molecule <smiles>COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)[O-]</smiles> is a flavonoid oxoanion that is the conjugate base of 2'-hydroxyformononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2'-hydroxyformononetin.


The molecule <smiles>CN(CCc1cn(cn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)\C=C\c1ccccc1</smiles> <smiles>CN(CCc1cn(cn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)\C=C\c1ccccc1</smiles> is Casimiroedine. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>[H][C@]1(C=C(C)CC[C@H]1C(C)=C)c1c(O)cc(CCCCC)c(C(O)=O)c1O</smiles> <smiles>[H][C@]1(C=C(C)CC[C@H]1C(C)=C)c1c(O)cc(CCCCC)c(C(O)=O)c1O</smiles> is A dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a 3-p-mentha-1,8-dien-3-yl (limonene) group. Its functional parent is olivetolic acid . It is a conjugate acid of cannabidiolate .  It is also related to or classified as polyketide  . It is also related to or classified as dihydroxybenzoic acid , resorcinols , phytocannabinoid .


The molecule <smiles>COc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)-c1ccccc1</smiles> <smiles>COc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)-c1ccccc1</smiles> is A 7-hydroxyflavonol that is 3-O-methylgalangin  substituted by a prenyl group at position 8. Its functional parent is galangin . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O</smiles> is A leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is icosa-7,9,11,14-tetraenoic acid . It is a conjugate acid of leukotriene A4(1-) . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as polyunsaturated fatty acid , oxylipin , epoxy fatty acid .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of three 2-acetamido-2-deoxy-beta-D-glucopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(O)=O)OCCCCCN)O)O)O)O)O)O)O)O</smiles> <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(O)=O)OCCCCCN)O)O)O)O)O)O)O)O</smiles> is A beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, alpha-D-glucosyl, beta-D-glucuronosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-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-16-yl]-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>O=C1N=C(N)C(CO)=CN1[C@@H]2O[C@H](C(O)(C(=O)O)CC(O)CN=C(N)N)[C@@H](NC(=O)C(N)CO)C=C2</smiles> <smiles>O=C1N=C(N)C(CO)=CN1[C@@H]2O[C@H](C(O)(C(=O)O)CC(O)CN=C(N)N)[C@@H](NC(=O)C(N)CO)C=C2</smiles> is Mildiomycin. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC(=CC=C4)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC(=CC=C4)F</smiles> is (4R,7R,8S)-14-[[(3-fluoroanilino)-oxomethyl]amino]-N-(3-fluorophenyl)-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>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O</smiles> is a linear amino hexasaccharide comprising beta-D-glucose at the reducing end with at the 4-position a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety, alpha(2->3)-sialylated at the terminal galactosyl residue. It has a role as an antigen and an epitope. It is an amino hexasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)C(\C=C\CCCCCCCCCCCCCCCO[C@H]4[C@@H](C[C@H]([C@@H](O4)C)O)O)=O</smiles> <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)C(\C=C\CCCCCCCCCCCCCCCO[C@H]4[C@@H](C[C@H]([C@@H](O4)C)O)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#31. Its functional parent is oscr#31 . It is a conjugate acid of oscr#31-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC(C(C1=C(C=CC(=C1)OC)OC)O)N</smiles> is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group and the phenyl ring is 2- and 5-substituted with methoxy groups. It is an antihypotensive agent (pressor), an agonist acting directly at alpha-adrenoceptors with selectivity for the alpha-1 adrenoceptor subtype similar to phenylephrine. It has a role as an antihypotensive agent and an alpha-adrenergic agonist.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(C(O)CC3=C(O)C2)C4=CC(OC5OC(C(O)C(O)C5O)CO)=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(C(O)CC3=C(O)C2)C4=CC(OC5OC(C(O)C(O)C5O)CO)=C(O)C=C4)CO</smiles> is Catechin 3',7-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)COC(=O)C4=CC(O)=C(O)C(O)=C4</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)COC(=O)C4=CC(O)=C(O)C(O)=C4</smiles> is Piceatannol 4'-galloylglucoside. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>CCCCCCCCCC(C)CCCC(=O)C1=C(C(N(C1=O)C)C)O</smiles> is a member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-5-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol and a member of pyrrolidin-2-ones.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C=4C(O)=CC=CC4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C=4C(O)=CC=CC4)CO</smiles> is Isogenistein 7-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(CCCCCCC)=O)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)[O-])CO</smiles> <smiles>[C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(CCCCCCC)=O)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)[O-])CO</smiles> is A carbohydrate acid derivative anion that is the conjugate base of 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion , carbohydrate acid derivative anion .


The molecule <smiles>CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O</smiles> is a thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It was formerly used (particularly as the monomethanesulfonic acid salt) as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has a role as a schistosomicide drug and a mutagen. It derives from a lucanthone. It is a conjugate base of a hycanthone(1+).


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)S(=O)(=O)C3=CC=C(C=C3)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)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3S,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]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC[C@@H](C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-Delta(12)-prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-Delta(12)-prostaglandin J2.


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O)=C(C3C)C=4OC(=O)C=C(C4)O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(O)=C(C3C)C=4OC(=O)C=C(C4)O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Nocatrione B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C(\C=C\C(=O)[O-])=C/C=1C=C(C(O)=CC1)N</smiles> <smiles>C(\C=C\C(=O)[O-])=C/C=1C=C(C(O)=CC1)N</smiles> is major microspecies at pH 7.3. It is also related to or classified as aminophenol  . It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#31, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)/C=C/C(=O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O[C@H](C#N)C6=CC=CC=C6)O)O)O)O)O)O)O)O)O</smiles> is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. It is an anthemis glycoside, a disaccharide derivative, an O-acyl carbohydrate and a nitrile. It derives from a trans-cinnamic acid.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3O)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3O)C4=CC=C(O)C=C4)CO</smiles> is Pollenin B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(\C=C/CCCCCCCC([O-])=O)=C1O[C@H]1C\C=C/CC</smiles> <smiles>[H]C(\C=C/CCCCCCCC([O-])=O)=C1O[C@H]1C\C=C/CC</smiles> is an unsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid. Its functional parent is 9,11,15-octadecatrienoate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)OC)O)O</smiles> is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, an enol ether, an enone, a member of phenols, a member of tetracenequinones, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.


The molecule <smiles>[C@@H](O)([C@@H](COP(OP(=O)([O-])OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O)(=O)[O-])O)[C@H](O)[C@@H](O)CO</smiles> <smiles>[C@@H](O)([C@@H](COP(OP(=O)([O-])OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O)(=O)[O-])O)[C@H](O)[C@@H](O)CO</smiles> is major microspecies at pH 7.3. It is also related to or classified as CDP-sugar  .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(4-phenylbutyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>c1ccc(nc1)-c1cccc(n1)-c1ccccn1</smiles> <smiles>c1ccc(nc1)-c1cccc(n1)-c1ccccn1</smiles> is A tridentate heterocyclic ligand that binds metals at three meridional sites giving two adjacent 5-membered MN2C2 chelate rings. It has the role of chelator . It is also related to or classified as terpyridines .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC=C(C3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC=C(C3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO</smiles> is Genistein 5-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C([O-])(=O)CCCCCCC[C@H]1C(=C(/C=C\CCCCC)[H])O1</smiles> <smiles>C([O-])(=O)CCCCCCC[C@H]1C(=C(/C=C\CCCCC)[H])O1</smiles> is A long-chain unsaturated fatty acid anion that is the conjugate base of (9S),10-epoxy-(10,12Z)-octadecadienoic acid, arising from deprotonation of the carboxylic acid group. Its functional parent is linoleate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>[C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)[O-])CO</smiles> <smiles>[C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)[O-])CO</smiles> is A carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion , carbohydrate acid derivative anion .


The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C([C@H](OC(=O)C)C[C@@H]5O)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C([C@H](OC(=O)C)C[C@@H]5O)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin H. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1(OC([C@]2([C@]3(CC1)[C@]4([C@H](CC2)C)O[C@@]5([C@@](C4)(C)[C@H]([C@@]6([C@@H]([C@](O5)(OC6=O)C)O)[H])C)OC3)[H])(C)C)=O</smiles> <smiles>C1(OC([C@]2([C@]3(CC1)[C@]4([C@H](CC2)C)O[C@@]5([C@@](C4)(C)[C@H]([C@@]6([C@@H]([C@](O5)(OC6=O)C)O)[H])C)OC3)[H])(C)C)=O</smiles> is fumigatonoid C.   It is also related to or classified as ortho ester  . It is also related to or classified as organic heteropolycyclic compound , meroterpenoid .


The molecule <smiles>CCCC/C=C/C=C/C=C\\CCCCC(=O)CCC(=O)O</smiles> is a trienoic fatty acid comprising alpha-eleostearic acid having a 4-oxo substituent. It is a 4-oxo monocarboxylic acid, an oxo fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid. It derives from a (9Z,11E,13E)-octadeca-9,11,13-trienoic acid.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#30-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxodecanedioyl-CoA.


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@H](O)C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/[C@H](O)C\C=C/CCCC(O)=O</smiles> is A HETE having an (8R)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. Its functional parent is icosa-5,9,11,14-tetraenoic acid . It is also related to or classified as HETE .


The molecule <smiles>CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O</smiles> is the (S)-enantiomer of 13-HPODE. It has the role of human metabolite . Its functional parent is octadeca-9,11-dienoic acid . It is a conjugate acid of 13(S)-HPODE(1-) . It is also related to or classified as 13-HPODE  .


The molecule <smiles>COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC</smiles> is a quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions. It has a role as an antineoplastic agent, a protein kinase inhibitor and an epidermal growth factor receptor antagonist. It is a member of quinazolines, a terminal acetylenic compound, an aromatic ether and a secondary amino compound.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(CCCCC/C=C\CCCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(CCCCC/C=C\CCCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (Z)-3-oxohexadec-9-enoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> is A carbohydrate acid derivative anion that is the hexa-anion of Kdo2-lipid A arising from deprotonation of both the carboxyl and phosphate functions. It is also related to or classified as an alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid A(6-)  . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as anionic phospholipid , carbohydrate acid derivative anion .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4)CO</smiles> is Apigenin 4'-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(O)=O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O)O)O</smiles> <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(O)=O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O)O)O</smiles> is an alpha-D-galactoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl,  alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an amino tetrasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the hydroxy group at position 3 of the mannosyl group has been glycosylated by an alpha-D-mannopyranosyl residue. It is an amino sugar, an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC=3C4=C(C=CC=C4)NC3)CC(C2)O</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC=3C4=C(C=CC=C4)NC3)CC(C2)O</smiles> is Cyclo(4-hydroxy-S-Pro-S-Trp). 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]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as linoleoyl. It is a conjugate base of a 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GM1a. It has the role of epitope . It is also related to or classified as beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc  .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#30. Its functional parent is oscr#30 . It is a conjugate acid of oscr#30-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1=CC(=CC=C1C(=O)C(=O)O)O</smiles> is a member of phenols. It derives from a glyoxylic acid. It is a conjugate acid of a 4-hydroxyphenylglyoxylate.


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-38990. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=C(C(=C1O)Cl)NC2=CC=CC=C2CC(=O)O)Cl</smiles> is an organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively.. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a secondary amino compound, a monocarboxylic acid, a member of phenols and an aromatic ether. It derives from a diclofenac.


The molecule <smiles>O1C(C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C</smiles> <smiles>O1C(C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C</smiles> is Kaempferol 3-O-alpha-L-rhamnofuranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-38985. 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)NC(=O)NC3=CC=CC=C3)[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)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3R,9R,10S)-12-[(2R)-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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Nc1nc2n(COCCO)cnc2c(=O)[nH]1</smiles> <smiles>Nc1nc2n(COCCO)cnc2c(=O)[nH]1</smiles> is an oxopurine that is  guanine substituted by a (2-hydroxyethoxy)methyl substituent at position 9. Used in the treatment of viral infections. It has the role of antimetabolite . It has the role of antiviral drug . Its functional parent is guanine . It is also related to or classified as 2-aminopurines  . It is also related to or classified as oxopurine .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-D-galactosyl residue and an N-acetyl-beta-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2. It is also related to or classified as beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc  . It is also related to or classified as amino pentasaccharide , amino oligosaccharide .


The molecule <smiles>C1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> <smiles>C1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an organyl group consisting of a D-galactopyranose having an alpha-D-galactopyranosyl residue attached at the 4-position, bound at the 1-position. It is also related to or classified as glycosyl group .


The molecule <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O)O)O</smiles> <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O)O)O</smiles> is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl and alpha-D-glucosyl residues linked sequentially (1->4). It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@@]34[C@@]1(O3)[C@]5(O[C@H](CC(=O)O)C4)O[C@@H](C[C@@H]([C@H]5O)O)C</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@@]34[C@@]1(O3)[C@]5(O[C@H](CC(=O)O)C4)O[C@@H](C[C@@H]([C@H]5O)O)C</smiles> is 2a,8a-epoxy-epi-deacetylgriseusin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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=C(C=C3)C)[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)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C</smiles> is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by oxo groups at positions 3 and 16, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antimycobacterial and anti-inflammatory activities. It has a role as a plant metabolite, an antimycobacterial drug and an anti-inflammatory agent. It is a limonoid, a tetracyclic triterpenoid, an acetate ester, a cyclic terpene ketone and a member of furans.


The molecule <smiles>CN(C)CCNC(=O)COc1ccc(cc1)-c1ncc(o1)-c1ccncc1</smiles> <smiles>CN(C)CCNC(=O)COc1ccc(cc1)-c1ncc(o1)-c1ccncc1</smiles> is DND-160 dye. It has the role of fluorochrome . It is also related to or classified as 1,3-oxazoles .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#30, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5</smiles> is a quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by 2-(benzyloxy)ethyl and hydroxy(diphenyl)methyl groups respectively. It has a role as a muscarinic antagonist.


The molecule <smiles>Cl.Cl.Cl.Cl.CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12</smiles> <smiles>Cl.Cl.Cl.Cl.CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12</smiles> is DND-22 dye. It has the role of fluorochrome . It is also related to or classified as hydrochloride .


The molecule <smiles>Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-triphosphate that is ATP in which position 2 on the adenine moiety is substituted by a hydroxy group. Its functional parent is ATP . It is a conjugate acid of 2-hydroxy-ATP(4-) . It is also related to or classified as purine ribonucleoside 5'-triphosphate .


The molecule <smiles>C1=CC(=CC=C1/C(=C/C=C\\C(=O)C(=O)O)/O)Cl</smiles> is a 2-hydroxy monocarboxylic acid formed by biodegradative cleavage of the dihydroxylated aromatic ring of 2,3-dihydroxybiphenyl. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a member of monochlorobenzenes. It derives from a sorbic acid.


The molecule <smiles>O=c1ccc2nccc3c4ccccc4n1c23</smiles> <smiles>O=c1ccc2nccc3c4ccccc4n1c23</smiles> is an indole alkaloid that is 6H-indolo[3,2,1-de][1,5]naphthyridine substituted by an oxo group at position 6. It has the role of metabolite . It has the role of antimycobacterial drug .   It is also related to or classified as enone  . It is also related to or classified as organic heterotetracyclic compound , indole alkaloid .


The molecule <smiles>C(CCC(N)=O)([O-])=O</smiles> <smiles>C(CCC(N)=O)([O-])=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of succinamic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C(OCCOCC)=O)C)C=C2</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C(OCCOCC)=O)C)C=C2</smiles> is A 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is also related to or classified as 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate  .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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(=S)(N)N</smiles> is the simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur. It has a role as a chromophore and an antioxidant. It is a member of ureas, a member of thioureas and a one-carbon compound. It derives from a carbonothioic O,O-acid and a urea.


The molecule <smiles>S([C@@]12N(C(=O)[C@@H]3C[C@H]4[C@@H](N3C1=O)[C@H](O)CCC4=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@@H]3C[C@H]4[C@@H](N3C1=O)[C@H](O)CCC4=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> is Penicibrocazine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(C)=O)O)NC(C)=O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]4[C@]5(NC(N[C@]5(CS4)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(C)=O)O)NC(C)=O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]4[C@]5(NC(N[C@]5(CS4)[H])=O)[H])=O)=O)NC(C)=O)O</smiles> is A trisaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins , trisaccharide derivative .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCC\C=C\C([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCC\C=C\C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#3. The conjugate base of oscr#3 and the major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)O)O</smiles> is a UDP-D-galactofuranose(2-) in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate base of an UDP-alpha-D-galactofuranose.


The molecule <smiles>O=C(O[C@H]1C=2C(=C(O)C3=C(OC)C=C(C(=C3C2)C=4C=5C(C(O)=C6C4C[C@H](C)OC6)=C(OC)C=C(C5)OC7OC(C(OC)C(C7O)O)CO)OC)CO[C@H]1C)C</smiles> <smiles>O=C(O[C@H]1C=2C(=C(O)C3=C(OC)C=C(C(=C3C2)C=4C=5C(C(O)=C6C4C[C@H](C)OC6)=C(OC)C=C(C5)OC7OC(C(OC)C(C7O)O)CO)OC)CO[C@H]1C)C</smiles> is [(3S,4S)-6-[(3S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CCCCC[C@@H]1O\C1=C/C=C\CCCCCCCC(O)=O</smiles> <smiles>CCCCC[C@@H]1O\C1=C/C=C\CCCCCCCC(O)=O</smiles> is the (9Z)-isomer of (13S)-12,13-epoxyoctadeca-9,11-dienoic acid. It is a conjugate acid of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate . It is also related to or classified as (13S)-12,13-epoxyoctadeca-9,11-dienoic acid  .


The molecule <smiles>C1[C@@H]2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a 5,10-methylenetetrahydrofolate(2-). It has a role as a human metabolite and a cofactor. It is a conjugate base of a (6R)-5,10-methylenetetrahydrofolic acid.


The molecule <smiles>CC(C)[C@H](C(O)=O)C(=O)C(O)=O</smiles> <smiles>CC(C)[C@H](C(O)=O)C(=O)C(O)=O</smiles> is an oxo dicarboxylic acid that is 2-ketosuccinic acid (oxalacetic acid) in which the 3-pro-S hydrogen is substituted by an isopropyl group. Its functional parent is succinic acid . It is a conjugate acid of (2S)-2-isopropyl-3-oxosuccinate(2-) . It is also related to or classified as dicarboxylic fatty acid , oxo dicarboxylic acid .


The molecule <smiles>CC(=O)NP(=O)(OC)SC</smiles> is a phosphoramide that is methamidophos in which one of the hydrogens is replaced by an acetyl group. It has a role as an acaricide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is a mixed diacylamine, a phosphoramide, an organic thiophosphate and an organothiophosphate insecticide. It derives from a member of methamidophos.


The molecule <smiles>S1C=2C(=O)C3=C(C=CC=C3)C(C2C4=C1C(=O)C5=C(C=CC=C5)C4=O)=O</smiles> <smiles>S1C=2C(=O)C3=C(C=CC=C3)C(C2C4=C1C(=O)C5=C(C=CC=C5)C4=O)=O</smiles> is Seriniquinone. It is also related to or classified as organic heterotricyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C(OCCOCC)=O)C)C=C2</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C(OCCOCC)=O)C)C=C2</smiles> is A 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It has the role of proherbicide . It is also related to or classified as 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate  .


The molecule <smiles>COC1=CC=C(C=C1)C[C@@H]2CCN3C=C(COC[C@@H](NC2=O)CC4=CC=CC=C4)N=N3</smiles> <smiles>COC1=CC=C(C=C1)C[C@@H]2CCN3C=C(COC[C@@H](NC2=O)CC4=CC=CC=C4)N=N3</smiles> is (4R,7S)-4-[(4-methoxyphenyl)methyl]-7-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=C)\C=C/CC(C)C</smiles> <smiles>CCC(=C)\C=C/CC(C)C</smiles> is an acyclic monoterpene resulting from fission of the C-4-C-5 bond in alpha-terpinene. It is also related to or classified as monoterpene  .


The molecule <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C4=C2C[C@H](O)CC4=O)=CC(=C1)O</smiles> <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C4=C2C[C@H](O)CC4=O)=CC(=C1)O</smiles> is Wailupemycin F. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl</smiles> is a trichlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 3, and 4 on one of the benzene rings are replaced by chlorines. It is a trichlorobiphenyl and a trichlorobenzene.


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C([C@H]4[C@H]1[C@H]5O[C@@H]4C=6C5=C(C(OC(=O)C)=C(OC(=O)C)C6OC(=O)C)C)=O)OC(=O)C)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C([C@H]4[C@H]1[C@H]5O[C@@H]4C=6C5=C(C(OC(=O)C)=C(OC(=O)C)C6OC(=O)C)C)=O)OC(=O)C)C)C)CC(C)C</smiles> is Spicarin B. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#29-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


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]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O=C(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)OO)O[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])COC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)OO)O[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])COC(=O)CCCCCCCCCCCCCCCCC</smiles> is 1-stearoyl-2-(15-hydroperoxyarachidonoyl)-sn-glycero-3-phosphocholine zwitterion. Its functional parent is 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCC(=O)CC1=CC=CC=C1</smiles> is a ketone that is hexylbenzene carrying an oxo group at position 2. It is a ketone and a member of benzenes.


The molecule <smiles>c1ccc(cc1)-c1cc(nc(c1)-c1ccccn1)-c1cccnc1</smiles> <smiles>c1ccc(cc1)-c1cc(nc(c1)-c1ccccn1)-c1cccnc1</smiles> is 2,2':6',3''-Terpyridine carrying a phenyl substituent at the 4-position of the central pyridine ring. It is also related to or classified as terpyridines .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=CC=CC3)C4=CC(O)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(O)C6O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=CC=CC3)C4=CC(O)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(O)C6O)C</smiles> is 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=CC=C1O)[C@@H]([C@H]([C@@H]2NC([C@H]3N(C([C@H]([C@@H](C)O)NC([C@@H](NC(CCCCCCCCCCCCCCC)=O)C[C@H]([C@H](NC([C@H]4N(C([C@@H](NC2=O)[C@@H](CC(=O)N)O)=O)C[C@@H]([C@@H]4O)C)=O)O)O)=O)=O)C[C@@H](C3)O)=O)O)O</smiles> <smiles>C1=CC(=CC=C1O)[C@@H]([C@H]([C@@H]2NC([C@H]3N(C([C@H]([C@@H](C)O)NC([C@@H](NC(CCCCCCCCCCCCCCC)=O)C[C@H]([C@H](NC([C@H]4N(C([C@@H](NC2=O)[C@@H](CC(=O)N)O)=O)C[C@@H]([C@@H]4O)C)=O)O)O)=O)=O)C[C@@H](C3)O)=O)O)O</smiles> is A lipopeptide that is isolated from Aspergillus aculeatus and exhibits antifungal activity. It has the role of antimicrobial agent . It has the role of antifungal agent . It has the role of Aspergillus metabolite . It is also related to or classified as heterodetic cyclic peptide , lipopeptide .


The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(OC(C(OCCOCC)=O)C)C=C2</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(OC(C(OCCOCC)=O)C)C=C2</smiles> is A carboxylic ester that is the resulting from the formal condensation of the carboxy group of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of 2-ethoxyethanol. Its functional parent is 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid . Its functional parent is 2-ethoxyethanol .  It is also related to or classified as carboxylic ester  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridines , aromatic ether .


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)CC3CCCCC3</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)CC3CCCCC3</smiles> is N-[(4R,7S,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having decanoyl as the acyl substituent. It has a role as a human urinary metabolite. It is an O-acylcarnitine and a decanoate ester.


The molecule <smiles>O=C1O[C@H](C)[C@H]([C@@H]1C)CO[C@H]2O[C@H](C)[C@H]([C@@H]2C)COC(=O)C[C@@H]3[C@H](C(=O)CC3)C/C=C\CC</smiles> <smiles>O=C1O[C@H](C)[C@H]([C@@H]1C)CO[C@H]2O[C@H](C)[C@H]([C@@H]2C)COC(=O)C[C@@H]3[C@H](C(=O)CC3)C/C=C\CC</smiles> is Lasiojasmonate C. Its functional parent is jasmonic acid . It is also related to or classified as lipid  .


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)C3=CC=CC=C3</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)C3=CC=CC=C3</smiles> is N-[[(3S,9S,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]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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)O)O)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3-(all-trans-polyprenyl)benzene-1,2-diol in which the substituent at position 3 is an all-trans-octaprenyl moiety. It has a role as an Escherichia coli metabolite.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#29. Its functional parent is oscr#29 . It is a conjugate acid of oscr#29-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCC(CC)COC(=O)c1ccccc1C(O)=O</smiles> <smiles>CCCCC(CC)COC(=O)c1ccccc1C(O)=O</smiles> is the mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. Its functional parent is 2-ethylhexan-1-ol . It is a conjugate acid of mono(2-ethylhexyl) phthalate(1-) . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2</smiles> is an organochlorine compound that is 2-(4-chlorobenzyl)pyridine in which one of the benzylic hydrogens is substituted by 2-(dimethylamino)ethoxy group. It is an ethanolamine-type antihistamine, used as its maleate salt for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It is a member of pyridines, a tertiary amino compound and a member of monochlorobenzenes.


The molecule <smiles>COCC(=O)NC[C@H]1[C@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> <smiles>COCC(=O)NC[C@H]1[C@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=CCC1=C2C(=C(C(=C1OC)O)OC)OC3=CC=CC(=C3C2=O)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3 and 8, methoxy groups at position 2 and 4 and a prenyl group at position 1. A methyl ether derivative of celebixanthone, it is isolated from the roots of Cratoxylum cochinchinense and exhibits antimalarial activities. It has a role as a metabolite and an antimalarial. It is an aromatic ether, a polyphenol and a member of xanthones. It derives from a celebixanthone.


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC(O)=O</smiles> is A HETE having an (8S)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. Its functional parent is icosa-5,9,11,14-tetraenoic acid . It is a conjugate acid of 8(S)-HETE(1-) . It is also related to or classified as HETE .


The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC</smiles> <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC</smiles> is A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It has the role of bacterial metabolite . Its functional parent is tylactone . It is also related to or classified as aldehyde  .   It is also related to or classified as enone  . It is also related to or classified as leucomycin , macrolide antibiotic , disaccharide derivative , monosaccharide derivative .


The molecule <smiles>C([O-])([C@@H]([NH3+])CSC(C([O-])=O)CC([O-])=O)=O</smiles> <smiles>C([O-])([C@@H]([NH3+])CSC(C([O-])=O)CC([O-])=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C(OC)=O)C)C=C2</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@H](C(OC)=O)C)C=C2</smiles> is A methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the (much less active) enantiomer of the proherbicide haloxyfop-P-methyl. Its functional parent is (S)-haloxyfop . It is also related to or classified as methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate  .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)/C=C/C=C/C=C\\CCCCCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid.


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


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


The molecule <smiles>O=C(O)[C@@H]1[C@H](O)[C@H](O)[C@@H](NC(=O)C)NC1</smiles> <smiles>O=C(O)[C@@H]1[C@H](O)[C@H](O)[C@@H](NC(=O)C)NC1</smiles> is Siastatin B.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#29, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>COC(C(=O)C(=O)C1=CC=CC=C1)OC</smiles> is an alpha-diketone that is 1-phenyl-1,2-propanedione substituted by two methoxy groups at position 3. It has a role as a metabolite. It is an alpha-diketone, an aromatic ketone and an ether.


The molecule <smiles>C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)C1=C(C(O)=CC(=C1O)C1=C(O)C3=C(C(O)=C1)C(=O)C1=C([C@@H](C)O[C@H](CC(O)=O)C1)C3=O)C2=O</smiles> <smiles>C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)C1=C(C(O)=CC(=C1O)C1=C(O)C3=C(C(O)=C1)C(=O)C1=C([C@@H](C)O[C@H](CC(O)=O)C1)C3=O)C2=O</smiles> is A member of the class of benzoisochromanequinone that is produced by Streptomyces coelicolor A3(2) and exhibits antibiotic activity. It has the role of antimicrobial agent . It has the role of bacterial metabolite . It is a conjugate acid of actinorhodin(3-) .     It is also related to or classified as benzoisochromanequinone  . It is also related to or classified as polyketide  . It is also related to or classified as p-quinones , polyphenol , dicarboxylic acid , ring assembly .


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue. Its functional parent is cyanidin cation . Its functional parent is trans-4-coumaric acid . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as anthocyanin cation  . It is also related to or classified as polyphenol , cinnamate ester , monosaccharide derivative .


The molecule <smiles>CCC\C=C/[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCC\C=C/[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O</smiles> is the conjugate base of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienic acid. Its functional parent is (9Z,11E,14Z)-octadeca-9,11,14-trienoate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a bile acid anion that is the conjugate base of isolithocholic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of lithocholate. It is the major microspecies at pH 7.3. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of an isolithocholic acid.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside. It is also related to or classified as oxonium betaine .


The molecule <smiles>NCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O</smiles> <smiles>NCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O</smiles> is A dipeptide composed of glycine and L-histidine joined by a peptide linkage. It has the role of metabolite . Its functional parent is glycine . Its functional parent is L-histidine . It is also related to or classified as dipeptide  .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCC[C@]23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.


The molecule <smiles>[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O</smiles> <smiles>[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O</smiles> is A decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction. It has the role of diagnostic agent . It has the role of gastrointestinal drug . It is also related to or classified as oligopeptide  .


The molecule <smiles>O=C1N2C(CC(C2)O)C(C1=C(O)C(CC(CCCCCCCC=CCC(O)CCCC(O)CCCCCCCO)C)C)=O</smiles> <smiles>O=C1N2C(CC(C2)O)C(C1=C(O)C(CC(CCCCCCCC=CCC(O)CCCC(O)CCCCCCCO)C)C)=O</smiles> is Burnettramic acid A aglycone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , cyclic ketone .


The molecule <smiles>CC1=CN=C(N1)C(=O)O</smiles> is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively. It has a role as a metabolite.


The molecule <smiles>[Na+].O1C(CC(C1C(CC)C(=O)C(C(O)C(CCC2=C(C(O)=C(C=C2)C)C([O-])=O)C)C)C)(C3OC(C(O)(CC3)CC)C)CC</smiles> <smiles>[Na+].O1C(CC(C1C(CC)C(=O)C(C(O)C(CCC2=C(C(O)=C(C=C2)C)C([O-])=O)C)C)C)(C3OC(C(O)(CC3)CC)C)CC</smiles> is 6-{7-[(3R,5R)-5-((6S,5R)-5-Ethyl-5-hydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl))-5-ethyl-3-methyloxolan-2-yl](3S,7S,4R,5R)-4-hydroxy-3,5-dimethyl-6-oxo nonyl}-2-hydroxy-3-methylbenzoic acid, sodium salt. It is also related to or classified as diterpene glycoside .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#28-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 37:5 zwitterion in which the acyl groups at positions 1 and 2 are specified as 10Z-heptadecenoyl and arachidonoyl respectively. It is a phosphatidylethanolamine 37:5 zwitterion and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>O[C@@H]1[C@H](OC(O)[C@H](NC(=O)C)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O[C@@H]1[C@H](OC(O)[C@H](NC(=O)C)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-D-glucopyranoside. Its functional parent is N-acetyl-D-glucosamine .   It is also related to or classified as beta-D-glucoside  . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CC(=O)O</smiles> is a simple monocarboxylic acid containing two carbons. It has a role as a protic solvent, a food acidity regulator, an antimicrobial food preservative and a Daphnia magna metabolite. It is a conjugate acid of an acetate.


The molecule <smiles>COc1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CCc2ccc(O)cc2O1</smiles> <smiles>COc1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CCc2ccc(O)cc2O1</smiles> is A  flavan glycoside that is (2S)-flavan substituted by a methoxy group at position 4', hydroxy groups at positions 7 and 5' and a beta-D-glucopyranosyloxy group at position 3 respectively. It has the role of plant metabolite . Its functional parent is (2S)-flavan . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative , hydroxyflavan , methoxyflavan , flavan glycoside .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CO)CC2=CC=C(OCC=C(C)C)C=C2</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CO)CC2=CC=C(OCC=C(C)C)C=C2</smiles> is Phomamide. 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)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)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)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-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]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NC1=CC(F)=NC=C1CO)NC2=CC(C(F)F)=NS2</smiles> <smiles>O=C(NC1=CC(F)=NC=C1CO)NC2=CC(C(F)F)=NS2</smiles> is bRM013 is a SMARCA2 (BRM) and SMARCA4 (BRG1) inhibitor that has been fully validated using the Transcreener ADP Assay. (BellBrook Labs). It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1\C(\C(NC2CCCCC2)C=3C1=CC=C(C3)Br)=C\C=4C=CC=CC4</smiles> <smiles>O=C1\C(\C(NC2CCCCC2)C=3C1=CC=C(C3)Br)=C\C=4C=CC=CC4</smiles> is an aromatic ketone that is 2,3-dihydro-1H-inden-1-one which is substituted at positions 2, 3, and 5 by (E)-benzylidene, cyclohexylamino, and bromine, respectively. A hyperactivator of fibroblast growth factor signaling in transgenic zebrafish that is devoid of developmental toxicity and restores defective MAPK activity caused by overexpression of DUSP1 and DUSP6 in mammalian cells. It has the role of antineoplastic agent . It has the role of apoptosis inducer .  It is also related to or classified as organobromine compound  .  It is also related to or classified as enone  . It is also related to or classified as indanones , secondary amino compound , aromatic ketone .


The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C(OC)=O)C)C=C2</smiles> <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C(OC)=O)C)C=C2</smiles> is A methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It is a proherbicide (by hydrolysis of the methyl ester) for the herbicide haloxyfop-P, the most active enantiomer of the racemic herbicide haloxyfop. It has the role of proherbicide . It has the role of agrochemical . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . Its functional parent is haloxyfop-P . It is also related to or classified as methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate  .


The molecule <smiles>O=C1N[C@H](C(=O)N(C1=CC2=CC=C(O)C=C2)C)CC3=CC=CC=C3</smiles> <smiles>O=C1N[C@H](C(=O)N(C1=CC2=CC=C(O)C=C2)C)CC3=CC=CC=C3</smiles> is Diphenylalazine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a hexanoyl-CoA and a 3-oxohexanoic acid. It is a conjugate acid of a 3-oxohexanoyl-CoA(4-).


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#28. Its functional parent is oscr#28 . It is a conjugate acid of oscr#28-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C(=C\[C@H](/C=C\CCCCC)OO)\CCCCCCCC(=O)O</smiles> <smiles>C(=C\[C@H](/C=C\CCCCC)OO)\CCCCCCCC(=O)O</smiles> is the 11-hydroperoxy derivative of linoleic acid having (S)-configuration. Its functional parent is linoleic acid . It is a conjugate acid of (11S)-11-hydroperoxylinoleate . It is also related to or classified as linoleic acid hydroperoxide .


The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has R configuration. It is a conjugate acid of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-).


The molecule <smiles>[H][C@@]12CCC(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C</smiles> <smiles>[H][C@@]12CCC(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C</smiles> is an organic heterotricyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-bis(methylene)decahydoazulen-5-yl group and in which the hydroxy group and the carboxy group have undergone formal condensation to afford the corresponding gamma-lactone. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of trypanocidal drug . It has the role of cyclooxygenase 2 inhibitor . It has the role of antimycobacterial drug . It has the role of apoptosis inducer .   It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , guaiane sesquiterpenoid , sesquiterpene lactone .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)O</smiles> is a heparan sulfate composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates and a member of iduronic acids. It derives from a L-idopyranuronic acid. It is a conjugate acid of a heparosan N-sulfate L-iduronate polyanion.


The molecule <smiles>C1=CC(=C(C=C1Cl)SC2=C(C=CC(=C2)Cl)O)O</smiles> is an aryl sulfide having two 5-chloro-2-hydroxyphenyl groups attached to sulfur; an antiinfective drug mostly used in veterinary medicine. It has a role as an antiinfective agent and a drug allergen. It is an aryl sulfide, a member of monochlorobenzenes, a polyphenol and a bridged diphenyl antifungal drug.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is alpha-D-Gal-(1->4)-D-Gal . It is also related to or classified as acetamides , amino trisaccharide .


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


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[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)O)O)O)O)O)OCCN=[N+]=[N-])NC(=O)C)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[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)O)O)O)O)O)OCCN=[N+]=[N-])NC(=O)C)O</smiles> is A beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 14 tetrasaccharide) consisting of at the reducing end an N-acetyl-beta-D-glucosamine residue to which are linked (1->4) and (1->6) respectively a beta-D-glucose residue and a beta-D-galactosyl-(1->4)-beta-D-glucosyl disaccharide unit. It has the role of antigen . It is also related to or classified as azide  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>CCCCC\C=C/C\C=C/[C@@H](CCCCCCC(O)=O)OO</smiles> <smiles>CCCCC\C=C/C\C=C/[C@@H](CCCCCCC(O)=O)OO</smiles> is the 8(R)-isomer of HPODE. Its functional parent is linoleic acid . It is a conjugate acid of 8(R)-HPODE(1-) . It is also related to or classified as HPODE , octadecanoid .


The molecule <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38991. 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)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(5R,6S,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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(C(=O)O)Cl)C(=O)O</smiles> is a C4-dicarboxylic acid that is succinic acid substituted at position 2 by a chloro group. It is an alpha,omega-dicarboxylic acid, a C4-dicarboxylic acid and a chlorocarboxylic acid. It derives from a succinic acid.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#28, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>O=C1C2=C(N(C)C3=C1C=CC=C3)C4=C(OC(C)(C)C=C4)C=C2O</smiles> <smiles>O=C1C2=C(N(C)C3=C1C=CC=C3)C4=C(OC(C)(C)C=C4)C=C2O</smiles> is Noracronycine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)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)O)O)O)O)NC(=O)C)O)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is an amino pentasaccharide consisting of two units of beta-D-galactopyranosyl-(1->4)-N-acetamido-beta-D-glucosamine, attached by (1->3)- and (1->6)-linkages to a D-galactopyranose. It derives from a beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-D-Galp.


The molecule <smiles>C[C@H]1C[C@H]([C@@H]([C@H](C1)C=C)C2=C(C=CN(C2=O)O)O)C</smiles> is a member of the class of dihydroxypyridines that is 1,4-dihydroxypyridin-2-one carrying an additional 6-ethenyl-2,4-dimethylcyclohexyl substituent at position 3. Pyridoxatin is a MMP-2 (Gelatinase A) inhibitor with antibiotic and anticancer properties. Also indicated to be a lipid peroxidation and DNA synthesis inhibitor as well as a free radical scavenger. It has a role as a fungal metabolite, an antimicrobial agent, an antineoplastic agent, a DNA synthesis inhibitor, a radical scavenger and an EC 3.4.24.24 (gelatinase A) inhibitor. It is a pyridone, a dihydroxypyridine and an olefinic compound.


The molecule <smiles>[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]</smiles> <smiles>[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]</smiles> is A 17beta-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 6beta-position. It has the role of androgen . It has the role of human metabolite . It has the role of Daphnia magna metabolite . Its functional parent is testosterone . It is also related to or classified as 17beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 6beta-hydroxy steroid , androstanoid .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)NC(=O)C)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)NC(=O)C)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is an amino tetrasaccharide that is 2-acetamido-3-O-(2-acetamido-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose in which the 2-acetamido-beta-D-glucopyranosyl moiety has been glycosylated at positions 3 and 4 by alpha-L-fucosyl and beta-D-galactopyranosyl groups, respectively. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc . Its functional parent is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc . It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccc2ccc(=O)oc2c1</smiles> <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccc2ccc(=O)oc2c1</smiles> is 7-hydroxycoumarin O(7)-glucosiduronic acid. Its functional parent is umbelliferone . It is also related to or classified as beta-D-glucosiduronic acid .


The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C</smiles> <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C</smiles> is 9-Fluoro-17-methyl-11-oxotestosterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


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=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)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-methoxybenzenesulfonamide. 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@]13CC([C@@H]([C@H]3C=C2C(=O)O)O)(C)C</smiles> is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and position 1 is substituted by a hydroxy group. It has a role as a metabolite. It is a sesquiterpenoid, a 5-hydroxy monocarboxylic acid and a carbotricyclic compound. It derives from a pentalenene. It is a conjugate acid of a pentalenate.


The molecule <smiles>FC=1C(F)=C(F)C(=C(F)C1F)C(O)C(Cl)(Cl)Cl</smiles> <smiles>FC=1C(F)=C(F)C(=C(F)C1F)C(O)C(Cl)(Cl)Cl</smiles> is 2,2,2-trichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanol. It has the role of insecticide . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1\C(\C(NC2CCCCC2)C=3C1=CC=CC3)=C\C4=CC=CC=C4</smiles> <smiles>O=C1\C(\C(NC2CCCCC2)C=3C1=CC=CC3)=C\C4=CC=CC=C4</smiles> is A 2-benzylidene-3-(cyclohexylamino)indan-1-one in which the double bond has E configuration. An inhibitor of the dual specificity phosphatase 6 (Dusp6). It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as 2-benzylidene-3-(cyclohexylamino)indan-1-one  .


The molecule <smiles>C=1(NO)OC(C(=NNC(=O)N)[H])=CC1</smiles> <smiles>C=1(NO)OC(C(=NNC(=O)N)[H])=CC1</smiles> is A member of the class of furans obtained by reduction of the 5-nitro group of nitrofurazone to the corresponding hydroxylamine.   It is also related to or classified as semicarbazone  . It is also related to or classified as furans , hydroxylamines .


The molecule <smiles>O=C1N2C3=C(N=CC=C3C4=C2C=CC=C4)C(=C1)O</smiles> <smiles>O=C1N2C3=C(N=CC=C3C4=C2C=CC=C4)C(=C1)O</smiles> is 4-Hydroxycanthin-6-one. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .