The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 3-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tripeptide composed of L-alanine, glycine, L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-serine.


The molecule <smiles>C1C=2C(N(C([C@](C1)(N[C@H](C(=O)OCC)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2.Cl</smiles> <smiles>C1C=2C(N(C([C@](C1)(N[C@H](C(=O)OCC)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2.Cl</smiles> is A hydrochloride salt resulting from the reaction of benazepril with 1 mol eq. of hydrogen chloride. It is used as a prodrug for angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>C(CCCCCCCSC)=NO</smiles> <smiles>C(CCCCCCCSC)=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 8-(methylsulfanyl)octanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime  .


The molecule <smiles>CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(O)=O</smiles> <smiles>CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(O)=O</smiles> is A D-phenylalanine derivative that is D-phenylalanine in which the amino group is replaced by a (tert-butoxycarbonyl)amino group. It is also related to or classified as tert-butyl ester  . It is also related to or classified as D-phenylalanine derivative .


The molecule <smiles>[NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> <smiles>[NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the conjugate base of D-galactosamine 6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the 2-amino group. Major structure at pH 7.3. It has the role of Escherichia coli metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C</smiles> is a benzoate ester that is the methyl ester of 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoic acid. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of pyrimidines, a benzoate ester and a N-sulfonylurea.


The molecule <smiles>S1C2=C(C=3C1=CC=CC3)C=CC=4C2=CC=CC4</smiles> <smiles>S1C2=C(C=3C1=CC=CC3)C=CC=4C2=CC=CC4</smiles> is Benzo[b]naphtho[2,1-d]thiophene. It is also related to or classified as organic heterotricyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>COC(=O)C1=C2C(=CN1)C1=C(NC3=CC(O)=CC=C13)C1=C2C2=CC=CC=C2N1</smiles> <smiles>COC(=O)C1=C2C(=CN1)C1=C(NC3=CC(O)=CC=C13)C1=C2C2=CC=CC=C2N1</smiles> is A organic heterohexacyclic compound that is 12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole in which the hydrogens at positions 5 and 10 are substituted by a methoxycarbonyl and hydroxy groups, respectively. It is synthesized by a gene cluster found in environmental DNA and exhibits cytotoxic activity against human HCT116 cancer cells and Staphylococcus aureus. It has the role of toxin . It has the role of antibacterial agent . It has the role of antineoplastic agent . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as indolocarbazole alkaloid , secondary amino compound , organic heterohexacyclic compound .


The molecule <smiles>C1=CC(=O)O[C@H]1CC(=O)O</smiles> is the (S)-enantiomer of 5-oxo-2,5-dihydro-2-furylacetic acid. It is a conjugate acid of a (S)-5-oxo-2,5-dihydro-2-furylacetate. It is an enantiomer of a (R)-5-oxo-2,5-dihydro-2-furylacetic acid.


The molecule <smiles>C(\CCCCCCCSC)=N/O</smiles> <smiles>C(\CCCCCCCSC)=N/O</smiles> is A 8-(methylsulfanyl)octanal oxime in which the oxime moiety has E configuration.  It is also related to or classified as 8-(methylsulfanyl)octanal oxime  . It is also related to or classified as omega-(methylsulfanyl)-(E)-alkanal oxime .


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 2' and 5' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a flavone.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC1=CC=CC=C1C(=O)NCCN</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC1=CC=CC=C1C(=O)NCCN</smiles> is A branched heptasaccharide consisting of four alpha-D-mannosyl residues, one beta-D-mannosyl residue and two N-acetyl-beta-D-glucosamine residues, one of which at the reducing end is bonded to the the aryl amino group of 2-amino-N-(2-aminoethyl)benzamide. It is also related to or classified as heptasaccharide derivative .


The molecule <smiles>CCC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=C(C=C2)C=CC)CNC(=O)C3=CC=NC=C3</smiles> <smiles>CCC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=C(C=C2)C=CC)CNC(=O)C3=CC=NC=C3</smiles> is LSM-40347. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCC[C@H](CC(=O)O[C@H](CCCCCCC)CC(=O)O)O</smiles> is a 3-hydroxydecanoyl-3-hydroxydecanoic acid in which both stereocentres have R configuration. It is a conjugate acid of a (R,R)-3-(3-hydroxydecanoyloxy)decanoate.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> is N-[(5R,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)NCCc1c[nH]cn1</smiles> <smiles>CC(=O)NCCc1c[nH]cn1</smiles> is A member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function. It has the role of human metabolite . Its functional parent is histamine . It is also related to or classified as acetamides , imidazoles .


The molecule <smiles>[H]C(CCCCCCSC)=NO</smiles> <smiles>[H]C(CCCCCCSC)=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 7-(methylsulfanyl)heptanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime  .


The molecule <smiles>CC1=C(SC2=NC=NC(=C12)NCC(C3=CC=C(C=C3)[N+](=O)[O-])O)C</smiles> <smiles>CC1=C(SC2=NC=NC(=C12)NCC(C3=CC=C(C=C3)[N+](=O)[O-])O)C</smiles> is 2-[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)amino]-1-(4-nitrophenyl)ethanol. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)OC(=O)C1=CC(=C(C=C1)OC)OC)OC(=O)C)O</smiles> is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4-dimethoxybenzoic acid.


The molecule <smiles>C[C@H]([C@H](C(=O)N(CCC[C@@H](C(=O)O)NC(=O)[C@@H](CCCN(C=O)O)N)O)NC(=O)[C@@H](CCCN(C=O)O)N)O</smiles> is a tetrapeptide hydroxamate siderophore that is isolated from Streptomyces coelicolor. It has a role as a siderophore and a bacterial metabolite. It is a tetrapeptide, a hydroxamic acid and a member of formamides. It is a conjugate acid of a coelichelin(3-).


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCC=2C=CC=CC2)O)O)NC(CCCCCCC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCC=2C=CC=CC2)O)O)NC(CCCCCCC)=O</smiles> is A synthetic sphingoid in which C16 phytosphingosine is substituted at O-1, C-16 and N with respectively an alpha-D-galactopyranosyl group, a phenyl group and an octanoyl group. Its functional parent is C16 phytosphingosine . It is also related to or classified as sphingoid  .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC2=C(N1COCCO)N=C(NC2=O)N</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 a role as an antiviral drug and an antimetabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.


The molecule <smiles>C(\CCCCCCSC)=N/O</smiles> <smiles>C(\CCCCCCSC)=N/O</smiles> is A 7-(methylsulfanyl)heptanal oxime in which the oxime moiety has E configuration.  It is also related to or classified as 7-(methylsulfanyl)heptanal oxime  . It is also related to or classified as omega-(methylsulfanyl)-(E)-alkanal oxime .


The molecule <smiles>NC1=NC=NC2=C1N=NN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3</smiles> <smiles>NC1=NC=NC2=C1N=NN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate that is the 8-aza analogue of 2'-deoxyadenosine 5'-monophosphate. It has the role of Mycoplasma genitalium metabolite . Its functional parent is 8-azaadenine .  It is also related to or classified as N-glycosyl compound  . It is also related to or classified as 2'-deoxyribonucleoside 5'-monophosphate , nucleoside monophosphate analogue , triazolopyrimidines .


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)COC(=O)C)O</smiles> is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo group at positions 3 and 20, a methyl group at position 6 and hydroxy groups at positions 11 and 17 respectively. It is a 3-oxo-Delta(4) steroid, a steroid ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.


The molecule <smiles>CCCBr</smiles> <smiles>CCCBr</smiles> is A bromoalkane that is propane carrying a bromo substituent at position 1. It has the role of solvent . It has the role of neurotoxin . It is also related to or classified as bromohydrocarbon , bromoalkane .


The molecule <smiles>COC1=CC=CC2=C1C(=CN2)CN</smiles> is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an Arabidopsis thaliana metabolite. It is an aminoalkylindole and an aromatic ether. It is a conjugate base of a 4-methoxy-3-indolylmethylamine(1+).


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCC(NCCCCCCCCC=2C=CC=CC2)=O)O)O)NC(CCCCCCC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCC(NCCCCCCCCC=2C=CC=CC2)=O)O)O)NC(CCCCCCC)=O</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(octanoylamino)-8-oxo-8-[(8-phenyloctyl)amino]octyl moiety at O-1. It is also related to or classified as alpha-galactosylsphingamide .


The molecule <smiles>CC12CCC(=O)N1C3=C(C(=O)N2)SC4=NC(=C5CCCCC5=C34)N6CCOCC6</smiles> <smiles>CC12CCC(=O)N1C3=C(C(=O)N2)SC4=NC(=C5CCCCC5=C34)N6CCOCC6</smiles> is LSM-19776. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C(CCCCSC)=NO</smiles> <smiles>C(CCCCSC)=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 5-(methylsulfanyl)pentanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>[H]C(=C([H])C(=O)c1c(O)cc(O)cc1O)c1ccc(O)c(O)c1</smiles> <smiles>[H]C(=C([H])C(=O)c1c(O)cc(O)cc1O)c1ccc(O)c(O)c1</smiles> is A member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 2', 3, 4, 4', and 6'. Its functional parent is chalcone . It is a conjugate acid of 2',3,4,4',6'-pentahydroxychalcone(1-) . It is also related to or classified as chalcones  .


The molecule <smiles>CCCCCCCCCCCC#CCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCC#CCCCCC(O)=O</smiles> is an octadecynoic acid having its triple bond at position 6. It is also related to or classified as octadecynoic acid .


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]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@@H](C(O4)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)CO)O)O)O)O)O)O</smiles> is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->2), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->2) a fifth D-mannose residue.


The molecule <smiles>COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13</smiles> <smiles>COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13</smiles> is eplerenone. It has the role of antihypertensive agent . It has the role of aldosterone antagonist .  It is also related to or classified as methyl ester  . It is also related to or classified as gamma-lactone  .    It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as epoxy steroid , oxaspiro compound , organic heteropentacyclic compound , steroid acid ester .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a brassinosteroid that is castasterone carrying an alpha-D-glucosyl residue at position O-23. It has a role as a plant metabolite. It is a 2alpha-hydroxy steroid, a 22-hydroxy steroid, a 3alpha-hydroxy steroid, a 6-oxo steroid, a brassinosteroid, a steroid saponin and an alpha-D-glucoside. It derives from a castasterone.


The molecule <smiles>O[C@H](CCCCCCC)CC(O[C@H](CCCCCCC)CC(O)=O)=O</smiles> <smiles>O[C@H](CCCCCCC)CC(O[C@H](CCCCCCC)CC(O)=O)=O</smiles> is A 3-hydroxydecanoyl-3-hydroxydecanoic acid in which both stereocentres have R configuration. It is a conjugate acid of (R,R)-3-(3-hydroxydecanoyloxy)decanoate . It is also related to or classified as 3-hydroxydecanoyl-3-hydroxydecanoic acid  .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-40352. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> is 1-[(4S,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(\CCCCSC)=N/O</smiles> <smiles>C(\CCCCSC)=N/O</smiles> is A 5-(methylsulfanyl)pentanal oxime in which the oxime moiety has E configuration.  It is also related to or classified as 5-(methylsulfanyl)pentanal oxime  . It is also related to or classified as omega-(methylsulfanyl)-(E)-alkanal oxime .


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


The molecule <smiles>CCCCC(C(CO)O)O</smiles> is a triol comprising heptane substituted with hydroxy groups at C-1, -2 and -3. It derives from a hydride of a heptane.


The molecule <smiles>CCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCC([O-])=O</smiles> is A medium-chain fatty acid anion that is the conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3. It has the role of human metabolite .  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>[H]OB([H])[H]</smiles> <smiles>[H]OB([H])[H]</smiles> is the simplest borinic acid, consisting of borane with one of the hydrogens substituted by a hydroxy group. It is also related to or classified as borinic acids  .


The molecule <smiles>[Cl+]</smiles> <smiles>[Cl+]</smiles> is chlorine(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as monoatomic chlorine .


The molecule <smiles>C\C=C\C=C\C=C\C(=O)C(C)[C@@H](O)CCO</smiles> <smiles>C\C=C\C=C\C=C\C(=O)C(C)[C@@H](O)CCO</smiles> is an olefinic compound that is (6E,8E,10E)-dodeca-6,8,10-trien-5-one substituted by a hydroxy group at positions 1 and 3S, and by a methyl group at position 4. It is a polyketide synthesized by a silent biosynthetic gene cluster from Streptomyces lavendulae. It has the role of bacterial metabolite . It is also related to or classified as diol  . It is also related to or classified as polyketide  . It is also related to or classified as enone  . It is also related to or classified as beta-hydroxy ketone , olefinic compound .


The molecule <smiles>OC1CN[C@@H](C1)C([O-])=O</smiles> <smiles>OC1CN[C@@H](C1)C([O-])=O</smiles> is the L-alpha-amino acid anion that is the conjugate base of 4-hydroxy-L-proline, formed by proton loss from the carboxy group. It is the major microspecies present at pH > 10.6. It has the role of human metabolite . It is also related to or classified as L-alpha-amino acid anion  . It is also related to or classified as 4-hydroxyprolinate  .


The molecule <smiles>C1COCCC1CN2CC3(C2)[C@@H]([C@H](N3CC4=CN=CN=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1COCCC1CN2CC3(C2)[C@@H]([C@H](N3CC4=CN=CN=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-6-(4-oxanylmethyl)-3-phenyl-1-(5-pyrimidinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)O)OP(=O)(O1)O)O</smiles> is a cyclic purine dinucleotide that is the 3',5'-cyclic dimer of MP. It has a role as an immunomodulator and a signalling molecule. It is a guanyl ribonucleotide and a cyclic purine dinucleotide. It is a conjugate acid of a c-di-GMP(2-).


The molecule <smiles>C(CCCCCCCCCC)CCCCC(OP(O)(=O)O)=O</smiles> <smiles>C(CCCCCCCCCC)CCCCC(OP(O)(=O)O)=O</smiles> is an acyl monophosphate in which the acyl group is specified as hexadecanoyl (palmitoyl). Its functional parent is hexadecanoic acid . It is a conjugate acid of hexadecanoyl phosphate(2-) . It is also related to or classified as acyl monophosphate  .


The molecule <smiles>C(CCCCCSC)=NO</smiles> <smiles>C(CCCCCSC)=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 6-(methylsulfanyl)pentanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F</smiles> is N-[(5S,6S,9S)-8-[(2-fluorophenyl)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]-3-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> <smiles>COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is also related to or classified as quaternary ammonium ion  .  It is also related to or classified as diester  . It is also related to or classified as succinate ester .


The molecule <smiles>COC1=CC=CC(=C1)CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO</smiles> <smiles>COC1=CC=CC(=C1)CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO</smiles> is cyclohexyl-[(2S,3S)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F</smiles> is N-[(5S,6R,9S)-8-[(2-fluorophenyl)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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=O)C(O)=O</smiles> <smiles>[H]C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is acetic acid bearing an oxo group at the alpha carbon atom. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of glyoxylate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as aldehydic acid .


The molecule <smiles>C[N+](C)(C)CC#CCN1CCCC1=O</smiles> <smiles>C[N+](C)(C)CC#CCN1CCCC1=O</smiles> is oxotremorine M. It has the role of muscarinic agonist . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>COC1=CC=CC=C1C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4CC5CCCC5)C(=O)OC)CO</smiles> <smiles>COC1=CC=CC=C1C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4CC5CCCC5)C(=O)OC)CO</smiles> is (2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C[C@H](N1N=NC2=NC=C(N=C12)C1=CN(C)N=C1)C1=CN2C=CN=C2C=C1</smiles> <smiles>C[C@H](N1N=NC2=NC=C(N=C12)C1=CN(C)N=C1)C1=CN2C=CN=C2C=C1</smiles> is A member of the class of triazolopyrazines that is 1H-[1,2,3]triazolo[4,5-b]pyrazine substituted by (1S)-1-(imidazo[1,2-a]pyridin-6-yl)ethyl and 1-methyl-1H-pyrazol-4-yl groups at positions 1 and 6, respectively. It is a highly selective MET tyrosine kinase inhibitor that is approved in China for advanced NSCLC with MET exon 14 skipping mutations. It has the role of antineoplastic agent . It has the role of c-Met tyrosine kinase inhibitor . It is also related to or classified as pyrazoles , imidazopyridine , triazolopyrazine .


The molecule <smiles>OC1C[NH2+][C@@H](C1)C([O-])=O</smiles> <smiles>OC1C[NH2+][C@@H](C1)C([O-])=O</smiles> is the amino acid zwitterion formed from 4-hydroxy-L-proline. It is the major microspecies present at pH 7.3. It has the role of human metabolite . It is also related to or classified as 4-hydroxyproline zwitterion  .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H](COP(=O)(O)O)O)O)O)O)O</smiles> is a galactosylglycerol phosphate compond having an alpha-D-galactosyl residue attached to the 1-position of an sn-glycerol 3-phosphate It is a conjugate acid of a 1-alpha-D-galactosyl-sn-glycerol 3-phosphate(2-).


The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC=C2C(C(C3=CNC4=C3C=CC=C4Cl)C(=N)C(=O)O)C(=N)C(=O)O</smiles> is a zwitterion that is derived from 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It is a tautomer of a 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid.


The molecule <smiles>S(C(=O)CCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)CCNC(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</smiles> <smiles>S(C(=O)CCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)CCNC(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</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 (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoic acid. Its functional parent is 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid . It is a conjugate acid of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA , oxo-fatty acyl-CoA .


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


The molecule <smiles>O1C(OC2=C(C(OC)=C(C(O)=C2)CC=C(C)C)CC(=O)C3=C(O)C=C(O)C=C3)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC2=C(C(OC)=C(C(O)=C2)CC=C(C)C)CC(=O)C3=C(O)C=C(O)C=C3)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-{2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C(\CCCCCSC)=N/O</smiles> <smiles>C(\CCCCCSC)=N/O</smiles> is A 6-methylthiohexanal oxime in which the oxime moiety has E configuration.  It is also related to or classified as 6-(methylsulfanyl)hexanal oxime  . It is also related to or classified as omega-(methylsulfanyl)-(E)-alkanal oxime .


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


The molecule <smiles>[H]B([H])[H]</smiles> <smiles>[H]B([H])[H]</smiles> is the simplest borane, consisting of a single boron atom carrying three hydrogens. It is also related to or classified as boranes , mononuclear parent hydride .


The molecule <smiles>CCC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of butanoic acid. It is a 2-oxo monocarboxylic acid and a short-chain fatty acid. It derives from a butyric acid. It is a conjugate acid of a 2-oxobutanoate.


The molecule <smiles>CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O</smiles> is a mycinamicin cation that is the conjugate acid of mycinamicin VI, obtained by protnation of the tertiary amino group.


The molecule <smiles>C\C(=C/C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C\C(=C/C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of mesaconyl-CoA. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCC(NCCCCCCC=2C=CC=CC2)=O)O)O)NC(CCCCCCC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCC(NCCCCCCC=2C=CC=CC2)=O)O)O)NC(CCCCCCC)=O</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(octanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It is also related to or classified as alpha-galactosylsphingamide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar that is UDP-N-acetyl-D-glucosamine having an beta-D-galactose-1-phospho moiety attached at position 6. Its functional parent is UDP-D-glucosamine . It is a conjugate acid of UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine(3-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>CC1=C(C(C(=C(O1)N)C#N)C2=CC3=C(C=C2)OCO3)C(=O)OCCOC</smiles> <smiles>CC1=C(C(C(=C(O1)N)C#N)C2=CC3=C(C=C2)OCO3)C(=O)OCCOC</smiles> is 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylic acid 2-methoxyethyl ester. It is also related to or classified as 2-methoxyethyl ester  . It is also related to or classified as benzodioxoles .


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is D-sorbose 1-phosphate. Its functional parent is D-sorbose . It is also related to or classified as sorbose 1-phosphate .


The molecule <smiles>CC(C)(C)NC1=NC(=NC(=N1)SC)NC(C)(C)C</smiles> is a diamine. It has a role as an antifouling biocide and a metabolite. It derives from a hydride of a 1,3,5-triazine.


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F</smiles> is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl group. It is a member of triazoles, a dichlorobenzene, an ether and an organofluorine compound.


The molecule <smiles>S(C(=O)CCCCC[C@@H]1[C@@H](C(CC1)=O)C/C=C\CC)CCNC(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</smiles> <smiles>S(C(=O)CCCCC[C@@H]1[C@@H](C(CC1)=O)C/C=C\CC)CCNC(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</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 (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid. It is a conjugate acid of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA , oxo-fatty acyl-CoA .


The molecule <smiles>CCN(C[C@@H]1[C@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> <smiles>CCN(C[C@@H]1[C@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> is N-ethyl-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H]C(=O)CCl</smiles> <smiles>[H]C(=O)CCl</smiles> is acetaldehyde substituted at C-2 by chlorine. Its functional parent is acetaldehyde . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C=12[C@@]34[C@@]5([C@H](N(C)CC3)CC1C=CC(=C2O[C@H]4C(=O)CC5)OC)O.Cl</smiles> <smiles>C=12[C@@]34[C@@]5([C@H](N(C)CC3)CC1C=CC(=C2O[C@H]4C(=O)CC5)OC)O.Cl</smiles> is A hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid.  It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has the role of opioid analgesic . It has the role of antitussive . It has the role of mu-opioid receptor agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>OB(O)c1ccccc1</smiles> <smiles>OB(O)c1ccccc1</smiles> is phenylboronic acid. Its functional parent is boronic acid . It is also related to or classified as boronic acids  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is 6''-O-p-Coumaroyltrifolin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of sphingosine. It is a sphingomyelin d18:1 and a sphingomyelin 43:1. It derives from a pentacosanoic acid.


The molecule <smiles>C1CSS[C@@H]1CCCCC(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is a lipoyl-AMP(1-) obtained by deprotonation of the phosphate OH group of (R)-lipoyl-AMP; major species at pH 7.3. It is a conjugate base of a (R)-lipoyl-AMP.


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(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#32-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>O[C@H](CCCCCCC)CC(O[C@H](CCCCCCC)CC([O-])=O)=O</smiles> <smiles>O[C@H](CCCCCCC)CC(O[C@H](CCCCCCC)CC([O-])=O)=O</smiles> is A 3-hydroxydecanoyl-3-hydroxydecanoate resulting from the deprotonation of the carboxy group of (R,R)-3-(3-hydroxydecanoyloxy)decanoic acid. The major species at pH 7.3. It is also related to or classified as 3-hydroxydecanoyl-3-hydroxydecanoate  .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-40356. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-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>CN1C(=O)C(F)=C(NC2=C(F)C=C(I)C=C2)C2=C1N=CN(C[C@@H](O)CO)C2=O</smiles> <smiles>CN1C(=O)C(F)=C(NC2=C(F)C=C(I)C=C2)C2=C1N=CN(C[C@@H](O)CO)C2=O</smiles> is A member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione substituted by (2R)-2,3-dihydroxypropyl, (2-fluoro-4-iodophenyl)amino, fluoro, and methyl groups at positions 3, 5, 6, and 8, respectively. It is a non-ATP competitive allosteric inhibitor of MEK1/2. It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organoiodine compound  . It is also related to or classified as pyridopyrimidine  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as substituted aniline , secondary amino compound .


The molecule <smiles>C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CCN3CC6CC6)=O)O.Cl</smiles> <smiles>C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CCN3CC6CC6)=O)O.Cl</smiles> is A hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. it is a mu-opioid receptor antagonist that is used to treat alcohol dependence. It has the role of central nervous system depressant . It has the role of mu-opioid receptor antagonist . It has the role of antidote to opioid poisoning . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5</smiles> is N-[(3S,9S,10S)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]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]cyclohexanecarboxamide. 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@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCC2=CC=CC=C2</smiles> <smiles>CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCC2=CC=CC=C2</smiles> is (2S)-4-methyl-2-[[oxo-[5-[oxo-[(phenylmethyl)amino]methyl]-1H-imidazol-4-yl]methyl]amino]pentanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as leucine derivative .


The molecule <smiles>CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O</smiles> is conjugate base of cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2N=CC3=C(C=CC4=CC=CC=C43)O</smiles> is a benzamide obtained by formal condensation of the carboxy group of 2-{[(2-hydroxy-1-naphthyl)methylene]amino}benzoic acid with the amino group of 1-phenylethylamine. It has a role as an anti-inflammatory agent, an EC 3.5.1.98 (histone deacetylase) inhibitor and a Sir2 inhibitor. It is a member of benzamides, an aldimine and a member of naphthols. It derives from an anthranilic acid.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/CO)OC(CO)C(C2=CC(=C(C=C2)O)OC)O</smiles> is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a beta-coniferyl group. It has a role as a plant metabolite and a bacterial metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is A branched trisaccharide comprising beta-D-galactose (at the reducing end), to which are linked (1->2) and (1->6) alpha-D-galactosyl residues. It is also related to or classified as galactotriose .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)CCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .


The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N)C(O)=O)O[C@@H]4[C@H](O)[C@H](O[C@@]([C@H]4O)([C@@H](OP(=O)(OCCN)O)CO[C@H]5O[C@@]([C@H]([C@@H]([C@@H]5O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]8[C@@H](C[C@@](O[C@@]8([C@H](O)CO[C@@H]9[C@@H]([C@H]([C@H](CO9)N)O)O)[H])(C(O)=O)O)O[C@@]%10(C[C@H]([C@H]([C@](O%10)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%11O[C@@]([C@H]([C@@H]([C@@H]%11O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N)C(O)=O)O[C@@H]4[C@H](O)[C@H](O[C@@]([C@H]4O)([C@@H](OP(=O)(OCCN)O)CO[C@H]5O[C@@]([C@H]([C@@H]([C@@H]5O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]8[C@@H](C[C@@](O[C@@]8([C@H](O)CO[C@@H]9[C@@H]([C@H]([C@H](CO9)N)O)O)[H])(C(O)=O)O)O[C@@]%10(C[C@H]([C@H]([C@](O%10)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%11O[C@@]([C@H]([C@@H]([C@@H]%11O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a dodecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 26 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative .


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


The molecule <smiles>CC(C)C(CCC(C)CC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from an octanoate. It is a conjugate base of a 6-hydroxy-3,7-dimethyloctanoic acid.


The molecule <smiles>[H][Al]([H])[H]</smiles> <smiles>[H][Al]([H])[H]</smiles> is alumane. It is also related to or classified as aluminium hydride , mononuclear parent hydride .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2[NH3+])C([O-])=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2[NH3+])C([O-])=O</smiles> is zwitterionic form of 6-aminopenicillanic acid arising from migration of a proton from the carboxy group to the 6-amino group; major species at pH 7.3. It is a conjugate acid of 6-aminopenicillanate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpentanoic acid. It is a methyl-branched fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from an isocaproic acid. It is a conjugate acid of a 4-methylpentanoyl-CoA(4-).


The molecule <smiles>C1CN(CCN1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl</smiles> is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine, a secondary alcohol and a member of monochlorobenzenes. It is a conjugate base of a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C</smiles> is LSM-13827. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Li][H]</smiles> <smiles>[Li][H]</smiles> is an alkali metal hydride where the metal is specified as lithium. It is also related to or classified as lithium hydrides .


The molecule <smiles>CCN1OCC(NC(=O)C2=C(C)C=C(C=C2)C2=NOC(C2)(C2=CC(Cl)=C(F)C(Cl)=C2)C(F)(F)F)C1=O</smiles> <smiles>CCN1OCC(NC(=O)C2=C(C)C=C(C=C2)C2=NOC(C2)(C2=CC(Cl)=C(F)C(Cl)=C2)C(F)(F)F)C1=O</smiles> is A member of the class of isoxazoles that is 4,5-dihydro-1,2-oxazole substituted by 4-[(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)carbamoyl]-3-methylphenyl, trifluoromethyl, and 3,5-dichloro-4-fluorophenyl groups at positions 3, 5, and 5, respectively. It is also related to or classified as secondary carboxamide  . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as isoxazoles  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as toluenes , oxazolidinone .


The molecule <smiles>C1=C(C=C2C(=C1)B(OC2)O)OC3=CC=C(C=C3)C#N</smiles> <smiles>C1=C(C=C2C(=C1)B(OC2)O)OC3=CC=C(C=C3)C#N</smiles> is A member of the class of benzoxaboroles that is 5-hydroxy-1,3-dihydro-2,1-benzoxaborole in which the phenolic hydrogen has been replaced by a 4-cyanophenyl group. A phosphodiesterase 4 inhibitor that is used for treatment of mild to moderate atopic dermatitis in children and adults. It has the role of non-steroidal anti-inflammatory drug . It has the role of antipsoriatic . It has the role of phosphodiesterase IV inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as aromatic ether , benzoxaborole .


The molecule <smiles>O=C(C1=C(O)C(=C(O)C=C1OC)CC)/C=C/C</smiles> <smiles>O=C(C1=C(O)C(=C(O)C=C1OC)CC)/C=C/C</smiles> is Phomalichenone A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)OP(=O)(O)O)C(=O)O)O)O</smiles> is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is an amino disaccharide and a glucosamine oligosaccharide.


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-])OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion that is the dianion of UDP-D-galactose. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP-D-galactose.


The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(O)(CC(CC)C)C</smiles> <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(O)(CC(CC)C)C</smiles> is Squalestatin V1. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>C=12C(=NC3=CC(=C(O)C(=C3)Cl)Cl)CCC(C1C=CC=C2)=O</smiles> <smiles>C=12C(=NC3=CC(=C(O)C(=C3)Cl)Cl)CCC(C1C=CC=C2)=O</smiles> is A member of the class of imines that is 2,3-dihydro-1,4-naphthoquinone imine in which the imine hydrogen has been replaced by a 3,5-dichloro-4-hydroxyphenyl group.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as imine  . It is also related to or classified as chlorophenol , tetralins .


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


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OCC(CC3C=C2)C4=C(O)C=C(OC)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OCC(CC3C=C2)C4=C(O)C=C(OC)C=C4)CO</smiles> is Vestitone 7-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-fluoro-N-[(4R,7S,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(C(=O)CCC3=CC(OC)=C(OC)C(OC)=C3)=C(O)C=C(O)C2)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(C(=O)CCC3=CC(OC)=C(OC)C(OC)=C3)=C(O)C=C(O)C2)C(O)=O</smiles> is 6-{3,5-dihydroxy-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C/C=C(\\C)/C(=O)OC[C@]1(CCC[C@H]2[C@]1([C@H](C[C@H]([C@]2(C)CCC3=CC(=O)OC3)C)O)CO)O</smiles> is a diterpene lactone isolated from the whole plant Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, a carbobicyclic compound, an enoate ester and a triol. It derives from a tiglic acid.


The molecule <smiles>C[C@@H](CP(=O)(O)[O-])O</smiles> is the organophosphate oxoanion that is the anion formed from (S)-2-hydroxypropylphosphonic acid by loss of a single proton from the phosphate group; the major microspecies at pH 7.3. It is a conjugate base of a (S)-2-hydroxypropylphosphonic acid.


The molecule <smiles>O[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)O)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> <smiles>O[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)O)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is A disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 6-position via an alpha-linkage. alpha-D-Gal-(1->6)-D-Gal in which the configuration at the reducing end anomeric centre is beta. It is also related to or classified as alpha-D-Galp-(1->6)-D-Galp  .


The molecule <smiles>C(=O)(NC1=CC=CC=C1OC)NC2=CC3=C(C=CC=C3)C=C2</smiles> <smiles>C(=O)(NC1=CC=CC=C1OC)NC2=CC3=C(C=CC=C3)C=C2</smiles> is A member of the class of phenylureas that is N-(2-methoxyphenyl)urea in which one of the two protons on the free NH2 function has been replaced by a 2-naphthyl group. It is also related to or classified as phenylureas , monomethoxybenzene , naphthalenes .


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


The molecule <smiles>CCCC\C=C/C(O)=O</smiles> <smiles>CCCC\C=C/C(O)=O</smiles> is A 2-heptenoic acid having the cis configuration. It is also related to or classified as 2-heptenoic acid  .


The molecule <smiles>CC(C)=CCC[C@@]1([C@@]2([H])CCC(C)=CCCC(C)=C[C@]21[H])C</smiles> <smiles>CC(C)=CCC[C@@]1([C@@]2([H])CCC(C)=CCCC(C)=C[C@]21[H])C</smiles> is A diterpene that is produced by a multifunctional terpene synthase from Streptomyces xinghaiensis. It has the role of bacterial metabolite .  It is also related to or classified as diterpene  . It is also related to or classified as bicyclic compound , polycyclic olefin .


The molecule <smiles>C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and 4-hydroxybenzyl groups (the 3S,6S-diastereomer).


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a beta-D-glucopyranoside having a methyl substituent at the anomeric position. It is a beta-D-glucoside and a methyl D-glucoside.


The molecule <smiles>C(CC(CC(=O)O)O)(=O)O</smiles> <smiles>C(CC(CC(=O)O)O)(=O)O</smiles> is A 3 hydroxy carboxylic acid that is glutaric acid which is substituted by a hydroxy group at position 3. It is a diagnostic marker for glutaric aciduria type I. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is glutaric acid . It is a conjugate acid of 3-hydroxyglutarate(2-) . It is also related to or classified as alpha,omega-dicarboxylic acid , 3-hydroxy carboxylic acid .


The molecule <smiles>CNC(C)Cc1ccc2OCOc2c1</smiles> <smiles>CNC(C)Cc1ccc2OCOc2c1</smiles> is A member of the class of  benzodioxoles that is 1,3-benzodioxole substituted by a 2-(methylamino)propyl group at position 5. It has the role of neurotoxin . It is also related to or classified as amphetamines , benzodioxoles .


The molecule <smiles>CC(=O)Oc1ccccc1C(O)=O</smiles> <smiles>CC(=O)Oc1ccccc1C(O)=O</smiles> is A member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced by an acetoxy group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity. It has the role of geroprotector . It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of prostaglandin antagonist . It has the role of anticoagulant . It has the role of platelet aggregation inhibitor . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of teratogenic agent . It has the role of plant activator . It has the role of EC 1.1.1.188 (prostaglandin-F synthase) inhibitor . It has the role of drug allergen . Its functional parent is salicylic acid . It is a conjugate acid of acetylsalicylate . It is also related to or classified as phenyl acetates  . It is also related to or classified as benzoic acids , salicylates .


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


The molecule <smiles>C=12CCC=3C=C(C=C(C3[C@H](C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl</smiles> <smiles>C=12CCC=3C=C(C=C(C3[C@H](C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl</smiles> is A 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide that has R configuration. It is used as oral farnesyltransferase inhibitor. It has the role of antineoplastic agent . It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It is also related to or classified as 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide  .


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


The molecule <smiles>O1[C@](C[C@@H](O)[C@@H](O)C1C)(C2=C(O)C3=C(OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC3=O)C=C2O)[H]</smiles> <smiles>O1[C@](C[C@@H](O)[C@@H](O)C1C)(C2=C(O)C3=C(OC(C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)=CC3=O)C=C2O)[H]</smiles> is Rhamnellaflavoside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O</smiles> is a D-glucuronic acid in cyclic pyranose form. It has a role as an algal metabolite. It is a conjugate acid of a D-glucopyranuronate. It is an enantiomer of a L-glucopyranuronic acid.


The molecule <smiles>C[C@@H]1[C@@H]2CCC=C([C@]2(CC[C@]1(C)CC3=C(C(=CC(=O)C3=O)NCCS(=O)(=O)O)O)C)C</smiles> is a sesquiterpenoid isolated from the sponge Dysidea sp. that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl group and one of the hydrogens attached to the nitrogen is replaced by a 2-sulfoethyl group. Dysidine selectively inhibits human synovial phospholipase A2 (EC 3.1.1.4) with an IC50 = 2.0 muM. It has a role as a metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor. It is a secondary amino compound, an organosulfonic acid, a sesquiterpenoid, a member of monohydroxy-1,4-benzoquinones and a member of octahydronaphthalenes.


The molecule <smiles>CCOC(=O)C1=CC2=C(C3=CC=CC=C3C=C2)OC1=O</smiles> <smiles>CCOC(=O)C1=CC2=C(C3=CC=CC=C3C=C2)OC1=O</smiles> is 2-oxo-3-benzo[h][1]benzopyrancarboxylic acid ethyl ester. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(O)[C@@H](N(O)O)CCCCCCCCSC</smiles> <smiles>O=C(O)[C@@H](N(O)O)CCCCCCCCSC</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N,N-dihydroxy-L-hexahomomethioninate .  It is also related to or classified as N,N-dihydroxyhexahomomethionine  . It is also related to or classified as N,N-dihydroxy-L-polyhomomethionine .


The molecule <smiles>CCNC[C@@H]1[C@@H]([C@@H](N1C2=NC(=C(S2)C)C)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> <smiles>CCNC[C@@H]1[C@@H]([C@@H](N1C2=NC(=C(S2)C)C)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is [(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-(4,5-dimethyl-2-thiazolyl)-4-(ethylaminomethyl)-2-azetidinyl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)COP([O-])([O-])=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> <smiles>C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)COP([O-])([O-])=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> is an organophosphate oxoanion that is the conjugate base of dihydrostreptomycin 3'alpha,6-bisphosphate arising from deprotonation of the phosphate OH groups and protonation of the guanidino and secondary amino groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H]C(C)=C([H])C#C</smiles> <smiles>[H]C(C)=C([H])C#C</smiles> is an enyne that is pentane which carries a triple bond at position 1 and a double bond at position 3. It has the role of fungal metabolite . It has the role of human metabolite .     It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as volatile organic compound , acyclic olefin , acyclic acetylene , enyne .


The molecule <smiles>C[C@H](CCCC(C)C)[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 cholestanoid that is (5alpha)-cholestane substituted by a beta-hydroxy group at position 3. It is a cholestanoid and a 3beta-hydroxy steroid. It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C</smiles> is a member of the class of azadirachtin found in the neem tree, Azadirachta indica. It has a role as a plant metabolite. It is an azadirachtin and a methyl ester.


The molecule <smiles>COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1</smiles> <smiles>COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1</smiles> is A member of the class of  quinazolines that is quinazoline substituted by an amino group at position 4, methoxy groups at positions 6 and 7 and a piperazin-1-yl group at position 2 which in turn is substituted by a 2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl group at position 4. An  antihypertensive agent, it is used in the treatment of high blood pressure. It has the role of antineoplastic agent . It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of alpha-adrenergic antagonist . It has the role of antihyperplasia drug . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as quinazolines , N-acylpiperazine , N-arylpiperazine , benzodioxine , aromatic amine .


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


The molecule <smiles>O=C([O-])[C@@H](N(O)O)CCCCCCCCSC</smiles> <smiles>O=C([O-])[C@@H](N(O)O)CCCCCCCCSC</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N,N-dihydroxyhexahomomethioninate  . It is also related to or classified as N,N-dihydroxy-L-polyhomomethioninate .


The molecule <smiles>CC(C)=CC[C@]12O[C@H]1[C@H](O)C=C(C#CC(C)=C)[C@H]2O</smiles> <smiles>CC(C)=CC[C@]12O[C@H]1[C@H](O)C=C(C#CC(C)=C)[C@H]2O</smiles> is A member of the class of epoxides that is (1R,6S)-7-oxabicyclo[4.1.0]hept-3-ene substituted by 3-methylbut-2-en-1-yl, hydroxy, 2-methylbut-1-en-3-yn-4-yl, and hydroxy groups at positions 1, 2R, 3 and 5R. It is a meroterpenoid natural product synthesized by the Ascomycota fungus Biscogniauxia sp. It has the role of fungal metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as diol  . It is also related to or classified as epoxide  .  It is also related to or classified as acetylenic compound  . It is also related to or classified as secondary alcohol  . It is also related to or classified as meroterpenoid , olefinic compound .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6S,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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)CCCCC=C</smiles> <smiles>OC(=O)CCCCC=C</smiles> is A heptenoic acid with the double bond at position 6. It is also related to or classified as heptenoic acid .


The molecule <smiles>CCCCCCCCCCC1=CC=CO1</smiles> <smiles>CCCCCCCCCCC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a decyl group. It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as furans .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])O</smiles> is a (2S)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (S)-3-phenyllactic acid. It is a 3-phenyllactate and a (2S)-2-hydroxy monocarboxylic acid anion. It is a conjugate base of a (S)-3-phenyllactic acid. It is an enantiomer of a (R)-3-phenyllactate.


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)C4C(CCCC4=O)O)O</smiles> is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA.


The molecule <smiles>O=C(O)[C@@H](NO)CCCCCCCCSC</smiles> <smiles>O=C(O)[C@@H](NO)CCCCCCCCSC</smiles> is an N-hydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N-hydroxy-L-hexahomomethioninate .  It is also related to or classified as N-hydroxyhexahomomethionine  . It is also related to or classified as N-hydroxy-L-polyhomomethionine .


The molecule <smiles>CC(C)=CCCC([C@]1(CC[C@@]2(C)[C@@]3(CC[C@H](C)[C@@]3([C@@]12[H])[H])[H])[H])=C</smiles> <smiles>CC(C)=CCCC([C@]1(CC[C@@]2(C)[C@@]3(CC[C@H](C)[C@@]3([C@@]12[H])[H])[H])[H])=C</smiles> is A diterpene that is produced by a multifunctional terpene synthase from Streptomyces xinghaiensis. It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , tricyclic diterpenoid .


The molecule <smiles>CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC</smiles> is a macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position. It is a macrocycle, a member of isoquinolines, a tertiary amino compound, a member of phenols and a bisbenzylisoquinoline alkaloid. It derives from a hydride of an oxyacanthan.


The molecule <smiles>Cl.CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(Cl)C=C4</smiles> <smiles>Cl.CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(Cl)C=C4</smiles> is this cocaine analog binds with high affinity to the dopamine transporter and blocks re-uptake of dopamine. It is also related to or classified as organic molecular entity .


The molecule <smiles>C=1(C=CC(=C2C1N=C3C(=N2)C=CC=C3C(=O)[O-])COC(=O)C(C)[NH3+])OC</smiles> <smiles>C=1(C=CC(=C2C1N=C3C(=N2)C=CC=C3C(=O)[O-])COC(=O)C(C)[NH3+])OC</smiles> is D-alanylgriseoluteic acid zwitterion. It has the role of antimicrobial agent . It is also related to or classified as amino-acid zwitterion , phenazines .


The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of 5-hydroxytryptophan. It is a 5-hydroxytryptophan, a D-tryptophan derivative and a D-alpha-amino acid. It is an enantiomer of a 5-hydroxy-L-tryptophan.


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)C4=C(CCC(=O)C4)N)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-amino-5-oxocyclohex-1-enecarboxylic acid. It derives from a coenzyme A. It is a conjugate acid of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-).


The molecule <smiles>OC(=O)Cc1ccc(O)c(Cl)c1</smiles> <smiles>OC(=O)Cc1ccc(O)c(Cl)c1</smiles> is A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-chloro-4-hydroxyphenyl group. It is a major chlorinated metabolite of chlorotyrosine. It has the role of mammalian metabolite . Its functional parent is acetic acid . It is also related to or classified as phenols  . It is also related to or classified as hydroxy monocarboxylic acid , monochlorobenzenes .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5S,6R,9S)-8-[(3-fluorophenyl)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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C([O-])[C@@H](NO)CCCCCCCCSC</smiles> <smiles>O=C([O-])[C@@H](NO)CCCCCCCCSC</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N-hydroxyhexahomomethioninate  . It is also related to or classified as N-hydroxy-L-polyhomomethioninate .


The molecule <smiles>[H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@]([H])(C[C@@H](O)[C@@H](O)NC(=O)[C@@H]1[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CC(N)=O)NC(=O)CCCCCCCCCCCCC)[C@@H](C)O</smiles> <smiles>[H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@]([H])(C[C@@H](O)[C@@H](O)NC(=O)[C@@H]1[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CC(N)=O)NC(=O)CCCCCCCCCCCCC)[C@@H](C)O</smiles> is A cyclic hexapeptide echinocandin antibiotic with a myristoyl side chain. It is produced by a specific strain of Penicillium arenicola and exhibits antimycotic activity. It has the role of Penicillium metabolite . It is also related to or classified as homodetic cyclic peptide , echinocandin , antibiotic antifungal agent .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,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]-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)NCCCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CC(=O)NCCCC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(6)-acetyl-L-lysine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>COC1=C(O)C2=C(N=C1C1=COC(=N1)C1=CC=CC=C1N)C(=O)N(S2)[C@@H](CO)C(=O)NC[C@@H](O)C(=O)N[C@H](CO)CC(C)C</smiles> <smiles>COC1=C(O)C2=C(N=C1C1=COC(=N1)C1=CC=CC=C1N)C(=O)N(S2)[C@@H](CO)C(=O)NC[C@@H](O)C(=O)N[C@H](CO)CC(C)C</smiles> is A polyketide-nonribosomal peptide with an isothiazolinone moiety found in Streptomyces sp. RKND-216. It has a strong selective activity against M. tuberculosis, with no cytotoxicity against mammalian cell lines. It has the role of antitubercular agent . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as primary alcohol  .  It is also related to or classified as polyketide  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as anilines , aromatic ether , 1,3-oxazoles , thiazolopyridine .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA(4-).


The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 6. It has been isolated from various species of the genus Swertia and has been found to exhibit antioxidant activities. It has a role as an antioxidant and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .


The molecule <smiles>O=C(O)[C@@H](N(O)O)CCCCCCCSC</smiles> <smiles>O=C(O)[C@@H](N(O)O)CCCCCCCSC</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a conjugate acid of N,N-dihydroxy-L-pentahomomethioninate .  It is also related to or classified as N,N-dihydroxypentahomomethionine  . It is also related to or classified as N,N-dihydroxy-L-polyhomomethionine .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CC4=CC=CC=C4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CC4=CC=CC=C4</smiles> is (6R,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=CC(=C2)/C=C/C3=CC(O)=CC(O)=C3)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=CC(=C2)/C=C/C3=CC(O)=CC(O)=C3)C(O)=O</smiles> is 6-{5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>CCC(C)\C=C(/C)CCCC(C)\C=C(/C)\C=C(/C)CC(C)C1=C(C)C(O)=C(C)C(=O)O1</smiles> <smiles>CCC(C)\C=C(/C)CCCC(C)\C=C(/C)\C=C(/C)CC(C)C1=C(C)C(O)=C(C)C(=O)O1</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 3, 4, 5 and 6 are replaced by methyl, hydroxy, methyl and (4E,6E,12E)-4,6,8,12,14-pentamethylhexadeca-4,6,12-trien-2-yl groups, respectively. It is a decaketide that is anabolized by a type I polyketide synthase in Alternaria solani. It has the role of fungal metabolite . It is also related to or classified as decaketide  . It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones , olefinic compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-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>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a phytoceramide in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It is a N-acylphytosphingosine and a N-stearoyl-sphingoid base.


The molecule <smiles>C(C/C=C\CCCCCCCCCCC)[C@@H](CC(=O)SCCNC(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)O</smiles> <smiles>C(C/C=C\CCCCCCCCCCC)[C@@H](CC(=O)SCCNC(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)O</smiles> is (3S,6Z)-3-hydroxyoctadec-6-enoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)C[C@H]([C@@H]2O)C)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)C[C@H]([C@@H]2O)C)[H])C</smiles> is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2alpha (3alpha using gibbane skeletal numbering). It is also related to or classified as alkyl-gibberellin .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)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)CCC(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10S)-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]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](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)C</smiles> is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of hyodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is an O-acyl carbohydrate, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a hyodeoxycholic acid. It is a conjugate acid of a hyodeoxycholic acid 24-O-(beta-D-glucuronide)(1-).


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)CNC</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)CNC</smiles> is 1-[(3S,9R,10R)-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]-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>CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4C)CN3C2=C1[O-])O)COC(=O)N)[O-]</smiles> is a phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-demethylmitomycin B(1-).


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)NC(=O)C)CCCCCCCCC(OC)=O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)NC(=O)C)CCCCCCCCC(OC)=O</smiles> is methyl 8-{[N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate(1-).  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)C[C@@H]([C@@H]2O)C)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)C[C@@H]([C@@H]2O)C)[H])C</smiles> is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering). It is also related to or classified as alkyl-gibberellin .


The molecule <smiles>CCNc1nc(NCC)nc(SC)n1</smiles> <smiles>CCNc1nc(NCC)nc(SC)n1</smiles> is A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6. It has the role of herbicide . It is also related to or classified as diamino-1,3,5-triazine , methylthio-1,3,5-triazine .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[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[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NCCC(=O)CCCCC(=O)N[C@@H](CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)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@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a ganglioside derivative derived from two GD1a skeletons linked through their amino nitrogen atoms by an adipoyl (hexanedioyl) group. It derives from an alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer.


The molecule <smiles>O=C1O[C@@H]2CC([C@@]13C(C[C@@H]4C=C[C@@H]5[C@H]([C@@H]4C3)C[C@@H](C)[C@H]5OC(=O)C)C2)=O</smiles> <smiles>O=C1O[C@@H]2CC([C@@]13C(C[C@@H]4C=C[C@@H]5[C@H]([C@@H]4C3)C[C@@H](C)[C@H]5OC(=O)C)C2)=O</smiles> is Cochleamycin 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)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,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]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C</smiles> is a purine ribonucleoside 5'-diphosphate that is ATP substituted at position N-6 by a dimethylallyl (isopentenyl) group. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It derives from an ATP. It is a conjugate acid of a N(6)-(dimethylallyl)adenosine 5'-triphosphate(4-).


The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a pentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent . It is also related to or classified as nucleoside  .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)C[C@H]([C@@H]2O)C)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)C[C@H]([C@@H]2O)C)[H])C</smiles> is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 2alpha (3alpha using gibbane skeletal numbering). It is also related to or classified as alkyl-gibberellin .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate and a deoxyuridine phosphate. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dUTP(3-).


The molecule <smiles>COC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O</smiles> is a member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1S,2R,3R,4S,5S,6R-isomer). It has a role as a plant metabolite.


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCC(C(C1)NC4=C(C(=O)N[C@@H](C(=O)N/C=C/C=5C6=C(C=CC=C6)NC5)C)C=CC=C4)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCC(C(C1)NC4=C(C(=O)N[C@@H](C(=O)N/C=C/C=5C6=C(C=CC=C6)NC5)C)C=CC=C4)O)C)C)CC(C)C</smiles> is Aspochalamin C. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C(CCCCCCC(=O)[O-])CCCCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of tetradecanedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a dicarboxylic acid dianion and a saturated dicarboxylic acid dianion(2-). It is a conjugate base of a tetradecanedioic acid.


The molecule <smiles>CCCCCC\C=C/CCCCCC(O)=O</smiles> <smiles>CCCCCC\C=C/CCCCCC(O)=O</smiles> is A tetradecenoic acid having a cis-double bond at the 7-position. It is also related to or classified as tetradecenoic acid  .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)C[C@@H]([C@@H]2O)C)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)C[C@@H]([C@@H]2O)C)[H])C</smiles> is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering). It is also related to or classified as alkyl-gibberellin .


The molecule <smiles>C1(=C(N=C(NC1=O)N)N)N</smiles> is a member of the class of aminopyrimidines that is 2,5,6-triaminopyrimidine carrying an additional hydroxy substituent at position 4. It has a role as a chromophore and an antioxidant. It is an aminopyrimidine and a hydroxypyrimidine.


The molecule <smiles>[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> <smiles>[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> is the anhydrous form of (S)-ropivacaine hydrochloride. It has the role of local anaesthetic . It is also related to or classified as hydrochloride .


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)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)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,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-methylbenzenesulfonamide. 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)\\C(=C/C(=O)C(=O)O)\\N</smiles> is an amino dicarboxylic acid that is 4-aminohepta-2,4-dienoic acid which is substituted at position 6 by an oxo group [the (2Z,4E) isomer]. It is an amino dicarboxylic acid, an enamine and an oxo dicarboxylic acid. It is a conjugate acid of a (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioate.


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)[C@H](C[C@@H]2O)C)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)[C@H](C[C@@H]2O)C)[H])C</smiles> is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 1alpha (4alpha using gibbane skeletal numbering). It is also related to or classified as alkyl-gibberellin .


The molecule <smiles>CC(C)c1cccc(C(C)C)c1N=[U]123456789(Sc%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C</smiles> <smiles>CC(C)c1cccc(C(C)C)c1N=[U]123456789(Sc%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C</smiles> is A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenylthio group. It is also related to or classified as uranium coordination entity , organothiolate .


The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Ala, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate base of a gamma-Glu-Ala.


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)Cl)[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)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3S,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O</smiles> is a dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta. It has a role as a hormone agonist and a plant metabolite.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(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]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1C(O[C@@H](C1O)C)=O</smiles> <smiles>C=1C(O[C@@H](C1O)C)=O</smiles> is (R)-5-methyl-tetronic acid. It is a conjugate acid of (R)-5-methyl-tetronate . It is also related to or classified as tetronic acid derivative .


The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)[C@@H](C[C@@H]2O)C)[H])C</smiles> <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)[C@@H](C[C@@H]2O)C)[H])C</smiles> is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 1beta (4beta using gibbane skeletal numbering). It is also related to or classified as alkyl-gibberellin .


The molecule <smiles>[H]\C(Oc1ccccc1)=N/S(C)(=O)=O</smiles> <smiles>[H]\C(Oc1ccccc1)=N/S(C)(=O)=O</smiles> is an N-sulfonylimidate compound having S-methyl and O-phenyl substituents. It is also related to or classified as N-sulfonylimidate  .


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


The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2([C@@]1([C@H]3[C@@H](CC[C@@H]2CO)C(=C)C(=O)O3)C)O</smiles> is a sesquiterpene lactone that is a (3aS,9bS)-3-methylidenedecahydroazuleno[4,5-b]furan-2(3H)-one heterotricyclic ring system with a hydroxymethyl, hydroxy, acetate, and methyl group substituents at positions 6, 6a, 9, and 9a respectively. It has a role as a metabolite. It is a sesquiterpene lactone, a gamma-lactone, an organic heterotricyclic compound and an acetate ester.


The molecule <smiles>O=C1N(C=2C=CC=CC2[C@H]1C[C@H]3C(=C)[C@@]4([C@H]([C@]5([C@@H](O[C@H](C(O)(C)C)CC5)CC4)C)CC3)C)C(C=C)(C)C</smiles> <smiles>O=C1N(C=2C=CC=CC2[C@H]1C[C@H]3C(=C)[C@@]4([C@H]([C@]5([C@@H](O[C@H](C(O)(C)C)CC5)CC4)C)CC3)C)C(C=C)(C)C</smiles> is Anthcolorin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)NC(=O)C</smiles> <smiles>OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)NC(=O)C</smiles> is N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine(1-).  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C\\C6=CC(=C(C=C6)O)O)C)C</smiles> is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of the carboxylic group of cis-caffeic acid with the hydroxy group of lupeol (the 3beta stereoisomer). It is isolated from the fruits of Bruguiera parviflora and exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a cinnamate ester, a member of catechols and a pentacyclic triterpenoid. It derives from a cis-caffeic acid and a lupeol. It derives from a hydride of a lupane.


The molecule <smiles>CCCCCCCCCC(=O)NO</smiles> <smiles>CCCCCCCCCC(=O)NO</smiles> is n-decanohydroxamic acid. Its functional parent is decanamide . It is also related to or classified as hydroxamic acid .


The molecule <smiles>O=C1[C@@]([C@H](C)CC1)(CO)CC2=C(OC)C=C(O)C=C2C</smiles> <smiles>O=C1[C@@]([C@H](C)CC1)(CO)CC2=C(OC)C=C(O)C=C2C</smiles> is Aspereusin C. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCC(C(CO)N)O</smiles> is an aminodiol that is octadecane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2. It is a sphingoid and an aminodiol.


The molecule <smiles>C(C(=O)C(=O)O)C(=O)N</smiles> is a dicarboxylic acid monoamide that is succinamic acid substituted by an oxo group at position 2. It is an oxo carboxylic acid and a dicarboxylic acid monoamide. It derives from a succinamic acid. It is a conjugate acid of a 2-oxosuccinamate.


The molecule <smiles>O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is A luteolin glucosiduronic acid that consists of luteolin substituted by a beta-D-glucopyranosyluronic acid-(1->2)-beta-D-glucopyranosiduronic acid group at position 7 and a beta-D-glucopyranosyluronic acid group at position 4' via glycosidic linkages. It is a conjugate acid of luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate . It is also related to or classified as luteolin O-glucuronoside , dihydroxyflavone .


The molecule <smiles>CCCCCCCCCC(N)=O</smiles> <smiles>CCCCCCCCCC(N)=O</smiles> is decanamide. Its functional parent is decanoic acid . It is also related to or classified as primary fatty amide  .


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)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)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-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>[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> <smiles>[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O</smiles> is A cephalosporin organic sodium salt having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups. It is also related to or classified as organic sodium salt .


The molecule <smiles>OC(=O)CS(=O)CC(O)=O</smiles> <smiles>OC(=O)CS(=O)CC(O)=O</smiles> is thiodiacetic acid sulfoxide. It is also related to or classified as sulfoxide  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O</smiles> is a ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the very-long-chain fatty acid.