The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H](C(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)[C@@H](C)O)C)C</smiles> is a macrolide antibiotic that is an intermediate in the biosynthesis of pikromycin by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, an enone, a monosaccharide derivative and a polyketide. It derives from a narbonolide. It is a conjugate base of a neopikromycin(1+).


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)NC(=O)C)C)O)C)O)O)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue. It has a role as an antigen.


The molecule <smiles>[K+]</smiles> is a monoatomic monocation obtained from potassium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental potassium, a monovalent inorganic cation and a monoatomic monocation.


The molecule <smiles>O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5OC6OCC(O)C(O)C6OC7OC(C(O)C(O)C7O)C)C)C2)C)C(C1(O)CCC(COC8OC(C(O)C(O)C8O)CO)C)C</smiles> <smiles>O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5OC6OCC(O)C(O)C6OC7OC(C(O)C(O)C7O)C)C)C2)C)C(C1(O)CCC(COC8OC(C(O)C(O)C8O)CO)C)C</smiles> is Furostane base -2h + 1o, o-hex, o-pen-dhex. It is also related to or classified as steroid saponin .


The molecule <smiles>N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)O)CCCN</smiles> <smiles>N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)O)CCCN</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4beta. Its functional parent is L-ornithine . Its functional parent is D-aspartic acid . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)C)N(C)C</smiles> is a phenothiazine compound having an acetyl group at the 2-position and a 2-(dimethylamino)-1-propyl group at the 10-position. It has a role as an anxiolytic drug, a sedative and a histamine antagonist. It is a member of phenothiazines, a tertiary amine, a methyl ketone and an aromatic ketone.


The molecule <smiles>CCOP(=S)(OCC)SCSCC</smiles> <smiles>CCOP(=S)(OCC)SCSCC</smiles> is phorate. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is (ethylsulfanyl)methanethiol . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)N[C@H](C(=O)[O-])CC1=CNC2=C1C=CC=C2</smiles> <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)N[C@H](C(=O)[O-])CC1=CNC2=C1C=CC=C2</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Trp, 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 is also related to or classified as peptide anion .


The molecule <smiles>COCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> <smiles>COCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> is (6S,7S,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O)C</smiles> is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 5. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, a HIV protease inhibitor and an epidermal growth factor receptor antagonist. It is a bisindole alkaloid, an enol and a member of dihydroxy-1,4-benzoquinones.


The molecule <smiles>OC(=O)CCCCCCCCC#CC#CCCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCC#CC#CCCCCCCCCCC</smiles> is 10,12-tricosadiynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C(CCCCCCCCC[C@@H](O)[C@H](C(OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)=O)CCCCCCCCCCCCCC)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC[C@@H](O)[C@H](C(OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)=O)CCCCCCCCCCCCCC)CCCCCCCCC</smiles> is A mycolate ester formed by esterification of (2R,3R)-3-hydroxy-2-tetradecyldocosanoic acid with the 6-OH of beta-D-glucose. Its functional parent is D-glucopyranose . It is also related to or classified as mycolate ester .


The molecule <smiles>C[C@@H]1[C@@H]2[C@@H](C[C@@H](O1)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5C(=O)C[C@](C6)(C)O)O)O[C@H]7CC(=O)[C@@H](O[C@H]7O2)C</smiles> is an angucycline that consists of tetrangomycin linked to a deoxy sugar moiety at position 9 via a C-glycosidic bond. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has a role as an antineoplastic agent and an antimicrobial agent. It is a C-glycosyl compound and an angucycline antibiotic. It derives from a tetrangomycin.


The molecule <smiles>[S@@](C[C@@H](C([O-])=O)NC(=O)C)(CC=C)=O</smiles> <smiles>[S@@](C[C@@H](C([O-])=O)NC(=O)C)(CC=C)=O</smiles> is an alpha-amino-acid anion that is the conjugate base of N-acetylalliin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O</smiles> <smiles>COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O</smiles> is phosmet. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is N-(hydroxymethyl)phthalimide .   It is also related to or classified as phthalimides  . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN</smiles> is an organoboron compound that is diphenylborane in which the borane hydrogen is replaced by a 2-aminoethoxy group. It has a role as an IP3 receptor antagonist, a calcium channel blocker and a potassium channel opener. It is an organoboron compound and a primary amino compound.


The molecule <smiles>C1=CC=CC2=C1C(=O)/C(=C/C3=CC=C(C(=C3)O)O)/O2</smiles> <smiles>C1=CC=CC2=C1C(=O)/C(=C/C3=CC=C(C(=C3)O)O)/O2</smiles> is A hydroxyaurone that is aurone which is substituted by hydroxy groups at the 3' and 4' positions; major species at pH 7.3. It shows inhibitory activity against several isoforms of the histone deacetylase complex (HDAC). It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . Its functional parent is 2',3,4-trihydroxy-trans-chalcone . It is also related to or classified as catechols  . It is also related to or classified as hydroxyaurone .


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O</smiles> is the hexaanion of 1D-myo-inositol 1,3,4-trisphosphate. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,3,4-trisphosphate.


The molecule <smiles>OC(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1</smiles> <smiles>OC(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1</smiles> is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2,3 and 5 are substituted by chloro groups. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 2,3,5-trichlorobenzoate .  It is also related to or classified as trichlorobenzene  . It is also related to or classified as chlorobenzoic acid .


The molecule <smiles>CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O</smiles> is a 1,3,5-triazine which is substituted by (2-hydroxy-2-methylpropyl)nitrilo, 6-(trifluoromethyl)pyridin-2-yl and [2-(trifluoromethyl)pyridin-4-yl]nitrilo groups at positions 2,4 and 6, respectively. It is an isocitrate dehydrogenase-2 (IDH2) inhibitor which has been approved for the treatment of adults with relapsed or refractory acute myeloid leukaemia (AML). It has a role as an antineoplastic agent and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is an aminopyridine, an organofluorine compound, a secondary amino compound, a tertiary alcohol, a member of 1,3,5-triazines and an aromatic amine.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[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)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)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)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of the hexasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.


The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> <smiles>CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is (2S,3S)-2-(hydroxymethyl)-1-[oxo(pyridin-4-yl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(=O)([C@@H](N)CC1=CC=C(C=C1)O)N[C@H](C(=O)O)CCSC</smiles> <smiles>C(=O)([C@@H](N)CC1=CC=C(C=C1)O)N[C@H](C(=O)O)CCSC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-methionine. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>C1=C([N+](=CN1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N</smiles> is an imidazolium ion resulting from the protonation of the 3-position of the imidazole moiety of 5-aminoimidazole ribonucleoside. The major species at pH 7.3. It is a conjugate acid of a 5-aminoimidazole ribonucleoside.


The molecule <smiles>[S@@](C[C@@H](C(O)=O)NC(=O)C)(CC=C)=O</smiles> <smiles>[S@@](C[C@@H](C(O)=O)NC(=O)C)(CC=C)=O</smiles> is an L-alanine derivative in which one of the methyl hydrogens of N-acetyl-L-alanine has been replaced by an (S)-allylsulfinyl group. Its functional parent is alliin . It is a conjugate acid of N-acetylalliin(1-) .  It is also related to or classified as sulfoxide  . It is also related to or classified as N-acetyl-L-amino acid , olefinic compound , L-cysteine derivative , L-alanine derivative .


The molecule <smiles>CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O</smiles> is a carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7. It is a saturated fatty acid, a carbocyclic fatty acid and a long-chain fatty acid.


The molecule <smiles>N[C@H](CCC(O)=O)C(O)=O</smiles> <smiles>N[C@H](CCC(O)=O)C(O)=O</smiles> is an optically active form of glutamic acid having D-configuration. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of D-glutamate(1-) . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as glutamic acid  .


The molecule <smiles>C(/C(=C/C=C(\\C(=O)O)/[O-])/C(=O)[O-])C(=O)[O-]</smiles> is a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that is the conjugate base of (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid It is a conjugate base of a (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid.


The molecule <smiles>CS(=O)(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> <smiles>CS(=O)(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> is glucoerysolin. Its functional parent is butylglucosinolate . It is also related to or classified as sulfone  .


The molecule <smiles>C[C@H]1CCC/C=C/[C@H]2CC[C@@H]([C@H](O2)CC(=O)O1)O</smiles> is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1R,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a macrolide, a secondary alcohol, a bridged compound and a cyclic ether.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyerucic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from an erucate. It is a conjugate base of a 2-hydroxyerucic acid.


The molecule <smiles>CS(=O)C=CCC/C(=N/S(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a glucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 1-(methylsulfinyl)-5-[(sulfooxy)imino]pent-1-en-5-yl group at the anomeric sulfur. It is a glucosinolic acid and a sulfoxide. It derives from a gluconapin. It is a conjugate acid of a glucoraphenin(1-).


The molecule <smiles>[C@@H](C(=O)[O-])(C=C)[NH3+]</smiles> <smiles>[C@@H](C(=O)[O-])(C=C)[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-vinylglycine; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)COS(=O)O)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)COS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O</smiles> is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, of which one is at the reducing end and another is at the non-reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.


The molecule <smiles>CC(C)C1=CC=CC=C1O</smiles> is a member of the class of phenols carrying an isopropyl group at position 2. It derives from a hydride of a cumene.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](CC6=CC=CC=C6)N</smiles> is a synthetic peptide of 20 amino acids, comprising D-Phe, Pro, Arg, Pro, Gly, Gly, Gly, Gly, Asn, Gly, Asp, Phe, Glu, Glu, Ile, Pro, Glu, Glu, Tyr, and Leu in sequence. A congener of hirudin (a naturally occurring drug found in the saliva of the medicinal leech), it a specific and reversible inhibitor of thrombin, and is used as an anticoagulant. It has a role as an anticoagulant and an EC 3.4.21.5 (thrombin) inhibitor.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(=O)O2)O)O)O</smiles> is the 6-O-sinapoyl derivative of D-glucono-1,5-lactone. It has a role as a plant metabolite. It derives from a D-glucono-1,5-lactone and a trans-sinapic acid.


The molecule <smiles>N[C@H](C(=O)N[C@@H](C(=O)O)CCC(O)=O)CCCCN</smiles> <smiles>N[C@H](C(=O)N[C@@H](C(=O)O)CCC(O)=O)CCCCN</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4alpha. Its functional parent is D-glutamic acid . Its functional parent is L-lysine . It is also related to or classified as dipeptide  .


The molecule <smiles>Cc1cc(ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F</smiles> <smiles>Cc1cc(ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F</smiles> is flubendiamide. It has the role of ryanodine receptor modulator . Its functional parent is phthalamide . It is also related to or classified as organofluorine insecticide .


The molecule <smiles>CCO[C@@H]1C=C2[C@@H]3[C@H]([C@@H](CC[C@@]3(CC[C@]2([C@]4([C@H]1[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)O)C)C)C)C)C)C</smiles> is a pentacyclic triterpenoid with formula C32H54O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, an ether and a secondary alcohol. It derives from a hydride of an ursane.


The molecule <smiles>[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O</smiles> <smiles>[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O</smiles> is an organic sodium salt which is the tetrasodium salt of eritoran. It is also related to or classified as organic sodium salt .


The molecule <smiles>[As][As]</smiles> is an arsenic hydride that consists of two arsenic atoms joined by a double bond with each carrying a single hydrogen. It is an arsenic hydride and a member of diarsenes.


The molecule <smiles>S(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@@H](O)C1OP(O)(O)=O)(O)=O)(O)=O)(C)C</smiles> <smiles>S(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@@H](O)C1OP(O)(O)=O)(O)=O)(O)=O)(C)C</smiles> is (9z,12z,15z-octadecatrienoyl) coenzyme a. It is also related to or classified as long-chain fatty acyl-CoA  .


The molecule <smiles>CC(C)CCCCCCCCCC(=O)[O-]</smiles> is a methyl-branched fatty acid anion that is the conjugate base of isotridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isotridecanoic acid.


The molecule <smiles>C(CCCCCCCCCC(O)C(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O</smiles> <smiles>C(CCCCCCCCCC(O)C(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O</smiles> is A mycolic acid produced inter alia by Mycobacterium tuberculosis, the structure of which is heptacosanoic acid substituted at the alpha-carbon by a (14E)-33-hydroxy-1-[(icosan-2-yl)oxy]-1-oxotritriacont-14-en-33-yl chain. It is also related to or classified as mycolic acid .


The molecule <smiles>CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O</smiles> is alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It derives from an alpha-ergocryptine. It derives from a hydride of an ergotaman.


The molecule <smiles>C=1(C=CC=CC1C(=O)/C=C/C2=CC(=C(C=C2)O)O)[O-]</smiles> <smiles>C=1(C=CC=CC1C(=O)/C=C/C2=CC(=C(C=C2)O)O)[O-]</smiles> is A phenolate anion resulting from the deprotonation of the phenolic hydroxy group that is ortho to the acyl substituent; major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C4C=CC(=O)OC4=C3)CO)O</smiles> is a guaiacyl lignin obtained by formal cyclocodensation between guaiacylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a primary alcohol, a member of coumarins, a member of guaiacols and a pyranobenzodioxin. It derives from an esculetin and a guaiacylglycerol.


The molecule <smiles>C[C@H]1C(=O)[C@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a dTDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar portion. It derives from a dTDP-L-mannose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-L-mannose(2-).


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)CC5CCNCC5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)CC5CCNCC5</smiles> is Isoflavone base + 1o, 1meo, o-hex+c7h12no. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a plant metabolite. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanin betaine.


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


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](CC)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](CC)C(C)C</smiles> is A stigmastane sterol that is sitosterol substituted by a hydroxy group at position 22S. It has the role of plant metabolite .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as (22S)-22-hydroxy C29-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as stigmastane sterol , phytosterols .


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


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)NC3CCCC3</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)NC3CCCC3</smiles> is LSM-40855. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-hexaacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid.


The molecule <smiles>O([C@H]1[C@H](OC2=C(C1)C(O)=CC(O)=C2C3NC(=O)CC3)C4=CC(O)=C(O)C=C4)[C@@H]5O[C@@H]([C@@H](O)C(O)C5O)CO</smiles> <smiles>O([C@H]1[C@H](OC2=C(C1)C(O)=CC(O)=C2C3NC(=O)CC3)C4=CC(O)=C(O)C=C4)[C@@H]5O[C@@H]([C@@H](O)C(O)C5O)CO</smiles> is Davallioside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N1(C(=C(N=C1)C#N)N)C(=O)[H]</smiles> <smiles>N1(C(=C(N=C1)C#N)N)C(=O)[H]</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by formyl and cyano groups, respectively. It is also related to or classified as nitrile  . It is also related to or classified as aminoimidazole , N-acylimidazole , primary amino compound .


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N</smiles> is a dipeptide formed from L-lysine and L-valine residues. It has a role as a metabolite. It derives from a L-lysine and a L-valine.


The molecule <smiles>C(\C=C\C=C\[C@H]1[C@@H](O1)C/C=C\C/C=C\CC)=C\C/C=C\CCC([O-])=O</smiles> <smiles>C(\C=C\C=C\[C@H]1[C@@H](O1)C/C=C\C/C=C\CC)=C\C/C=C\CCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 13S,14S-epoxy-DHA, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as epoxydocosahexaenoate , polyunsaturated fatty acid anion , docosanoid anion .


The molecule <smiles>C=1(C=CC=CC1C(=O)/C=C/C2=CC(=C(C=C2)O)O)O</smiles> <smiles>C=1(C=CC=CC1C(=O)/C=C/C2=CC(=C(C=C2)O)O)O</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2', 3 and 4. The precursor of 3',4'-dihydroxyaurone. Its functional parent is trans-chalcone . It is a conjugate acid of 2',3,4-trihydroxy-trans-chalcone(1-) . It is also related to or classified as chalcones  . It is also related to or classified as catechols  .


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)Br)[O-]</smiles> is a monohydroxybenzoate that is the conjugate base of 3-bromo-4-hydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a benzoate. It is a conjugate base of a 3-bromo-4-hydroxybenzoic acid.


The molecule <smiles>NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N</smiles> <smiles>NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N</smiles> is A 1-ribosylimidazolecarboxamide in which the carboxamide group is situated at position 4 of the imidazole ring, which is further substituted at position 5 by an amino group. A purine nucleoside analogue and activator of AMP-activated protein kinase, it is  is used for the treatment of acute lymphoblastic leukemia and is reported to have cardioprotective effects. It has the role of antineoplastic agent . It has the role of platelet aggregation inhibitor . It is also related to or classified as aminoimidazole , 1-ribosylimidazolecarboxamide , nucleoside analogue .


The molecule <smiles>CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-]</smiles> is a bromide salt consisting of two bromide ions and one pancuronium dication. It has a role as a muscle relaxant, a cholinergic antagonist and a nicotinic antagonist. It contains a pancuronium.


The molecule <smiles>CC/C=C/CC(=O)OCC</smiles> is a fatty acid ethyl ester of 3-hexenoic acid. It has a role as a metabolite. It derives from a 3-hexenoic acid.


The molecule <smiles>CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O</smiles> <smiles>CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O</smiles> is A hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. Its functional parent is isobutylglucosinolic acid . It is a conjugate acid of glucoconringiin(1-) . It is also related to or classified as hydroxy-alkylglucosinolic acid .


The molecule <smiles>COC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)N</smiles> is an O-sulfoamino acid consisting of methyl L-tyrosinate in which the hydrogen of the phenolic hydroxy group has been replaced by a sulfo group. It is an O-sulfoamino acid, a methyl ester and a L-tyrosine derivative. It derives from a methyl L-tyrosinate. It is a conjugate acid of a L-tyrosine methyl ester 4-sulfate(1-).


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@]3([C@@H]([C@H](OC3=O)[C@H](CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a dihydroascorbigen hexoside in which the hexoside component is a beta-D-glucosyl residue attached at position 5 via a glycosidic bond.


The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCCCC(=O)O)O</smiles> is a monocarboxylic acid that is nonadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a monocarboxylic acid and a member of phenols. It is a conjugate acid of a 19-(4-hydroxyphenyl)nonadecanoate.


The molecule <smiles>CCSCS</smiles> <smiles>CCSCS</smiles> is (ethylsulfanyl)methanethiol.  It is also related to or classified as alkanethiol  . It is also related to or classified as aliphatic sulfide .


The molecule <smiles>C1CCN(CC1)CC2=CC(=CC=C2)OCCCN=C(NCCNC(=O)C3=CC=C(C=C3)N)NC#N</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-aminobenzoic acid with the primary amino group of 1-(2-aminoethyl)-2-cyano-3-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}guanidine. It has a role as a H2-receptor antagonist. It is a member of guanidines, a member of benzamides, a substituted aniline, a nitrile, an aromatic ether and a member of piperidines.


The molecule <smiles>C1CC(=O)NC(=O)[C@H]1N2C(=O)C3=CC=CC=C3C2=O</smiles> is a 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has S-configuration at the chiral centre. It has a role as a teratogenic agent. It is an enantiomer of a (R)-thalidomide.


The molecule <smiles>N[C@H](CC(O)=O)C(O)=O</smiles> <smiles>N[C@H](CC(O)=O)C(O)=O</smiles> is the D-enantiomer of aspartic acid. It has the role of mouse metabolite . It is a conjugate acid of D-aspartate(1-) . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as aspartic acid  .


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC</smiles> is a dihydroxyanthraquinone that is 9,10-anthraquinone bearing hydroxy substituents at positions 1 and 8, a methoxy group at position 3, and a methyl group at position 6. It has been widely isolated and characterised from both terrestrial and marine sources. It has a role as an apoptosis inducer, an antineoplastic agent, a hepatoprotective agent, an anti-inflammatory agent, an antibacterial agent, an antifungal agent and a metabolite. It derives from a 2-methylanthraquinone.


The molecule <smiles>O(C(=O)[C@@H](N)CCCN=C(N)N)C</smiles> <smiles>O(C(=O)[C@@H](N)CCCN=C(N)N)C</smiles> is L-arginine, methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C[C@@H]1C(=O)OC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C</smiles> is a sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone D(1-).


The molecule <smiles>[H]S(=O)(=O)C[C@H](N)C(O)=O</smiles> <smiles>[H]S(=O)(=O)C[C@H](N)C(O)=O</smiles> is A cysteine derivative consiting of L-cysteine carrying two S-oxy-substituents. It is also related to or classified as L-cysteine derivative .


The molecule <smiles>CS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O1[C@@H]2[C@]([C@H]3C(C([C@H](CC=4C5=C(C=CC=C5)NC4C(C=C)(C)C)CC3)(C)C)=CC2)(CC[C@H]1C(O)(C)C)C</smiles> <smiles>O1[C@@H]2[C@]([C@H]3C(C([C@H](CC=4C5=C(C=CC=C5)NC4C(C=C)(C)C)CC3)(C)C)=CC2)(CC[C@H]1C(O)(C)C)C</smiles> is Emindole PA. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(CCCN=C=O)CCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O</smiles> is a derivative of biuret having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions. It derives from a biuret.


The molecule <smiles>CC1=CC(=C(C(=C1)O)C(=O)OC)CC2=CC(=O)C=C(C2=O)OC</smiles> is an aromatic ester that is methyl 2-hydroxy-4-methylbenzoate attached to a (6-methoxy-1,4-benzoquinon-2-yl)methyl group at position 6. Isolated from Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ester, a member of phenols, a methyl ester and a member of 1,4-benzoquinones.


The molecule <smiles>N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)O)CCCCN</smiles> <smiles>N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)O)CCCCN</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4alpha. Its functional parent is D-aspartic acid . Its functional parent is L-lysine . It is also related to or classified as dipeptide  .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 3,4-biphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 3,4-bisphosphate.


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)F)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)COC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-benzyloxycarbonylglycine; major species at pH 7.3. It is a conjugate base of a N-benzyloxycarbonylglycine.


The molecule <smiles>O(C(=O)[C@@H](N)CCC(OC)=O)C</smiles> <smiles>O(C(=O)[C@@H](N)CCC(OC)=O)C</smiles> is L-glutamic acid, dimethyl ester. It is also related to or classified as glutamic acid derivative .


The molecule <smiles>[Na+].CCCC(CCC)C([O-])=O</smiles> <smiles>[Na+].CCCC(CCC)C([O-])=O</smiles> is the sodium salt of valproic acid. It has the role of geroprotector . It has the role of anticonvulsant . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> is N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O[C@@H]6[C@@H]([C@H]([C@H](CO6)N)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying two additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying groups. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a (beta-L-Ara4N)2-(KDO)2-lipid A(2-).


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)O</smiles> is a pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis. It has a role as an antipyretic, an antirheumatic drug, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, a peripheral nervous system drug, a prodrug and a cyclooxygenase 3 inhibitor. It is a member of pyrazoles and an amino sulfonic acid. It derives from an antipyrine. It is a conjugate acid of a metamizole(1-).


The molecule <smiles>O=C1C=CO[C@]2([C@]1([C@@H]3[C@H](C[C@H](C)CC3)C=C2)C)C</smiles> <smiles>O=C1C=CO[C@]2([C@]1([C@@H]3[C@H](C[C@H](C)CC3)C=C2)C)C</smiles> is Subnudatone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(C=C5)C(=O)C6=NC=CC7=CC(=C(O3)C=C76)OC)OC)OC</smiles> is a bisbenzylisoquinoline alkaloid that is 1',2',3',4'-tetradehydroberbaman which has been substituted by a methyl group at position 2, methoxy groups at positions 6, 6', 7, and 12, and an oxo group at the 15' position. Isolated from Stephania tetrandra. It has a role as a plant metabolite. It is a bisbenzylisoquinoline alkaloid, a macrocycle and an aromatic ether.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC=CC=C2[N+](=O)[O-])CO)O)O</smiles> is an N-acetyl-alpha-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 2-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-alpha-D-glucosaminide. It derives from a 2-nitrophenol.


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])O[C@@H]5[C@@H]([C@H]([C@H](CO5)[NH3+])O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is the organophosphate oxoanion formed from beta-L-Ara4N-(KDO)2-lipid IVA by deprotonation of the carboxy and phosphate groups. Major microspecies at pH 7.3. It is a carbohydrate acid derivative anion and a lipid IVA oxoanion. It is a conjugate base of a beta-L-Ara4N-(KDO)2-lipid IVA.


The molecule <smiles>CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)/C(=C\\4/[C@H]([C@@H](C(=N4)CC5C(=C(C(=O)N5)C=C)C)C)CCC(=O)[O-])/C(=C3[O-])C(=O)OC)C</smiles> is dianion of primary fluorescent chlorophyll catabolite. It is a conjugate base of a primary fluorescent chlorophyll catabolite.


The molecule <smiles>[N-]=O</smiles> is an inorganic anion resulting from the addition of an electron to nitric oxide. It is a nitrogen oxide and a monovalent inorganic anion.


The molecule <smiles>C1CC=NC1</smiles> <smiles>C1CC=NC1</smiles> is 1-pyrroline. It is also related to or classified as pyrroline  . It is also related to or classified as imine  .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(C)C)C(=O)[O-])[NH3+]</smiles> is a peptide cation obtained from the deprotonation of the carboxy group of L-leucine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin. It is the major species at pH 7.3. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate acid of a kinetensin.


The molecule <smiles>C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3</smiles> is an N-substituted diamine that is 1,4-phenylenediamine in which one hydrogen from each amino group is replaced by a phenyl group. It has a role as an antioxidant. It is a secondary amino compound and a N-substituted diamine. It derives from a p-aminodiphenylamine.


The molecule <smiles>ClC1=NC(SC(CCCCCC)C(O)=O)=NC(NC=2C(=C(C=CC2)C)C)=C1</smiles> <smiles>ClC1=NC(SC(CCCCCC)C(O)=O)=NC(NC=2C(=C(C=CC2)C)C)=C1</smiles> is Octanoic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC=1N=CNC1)C([O-])=O</smiles> <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC=1N=CNC1)C([O-])=O</smiles> is A peptide anion that is the conjugate base of gamma-Glu-His, 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 is also related to or classified as peptide anion .


The molecule <smiles>C[C@H](C(=O)N[C@H](C)C(=O)O[C@@H](CO)COP(=O)(O)O)N</smiles> is a poly(glycerol phosphate) compound having a D-alanyl-L-alanyl moiety attached to the hydroxy group of the repeating unit. It is a conjugate acid of a D-alanyl-L-alanyl poly(glycerol phosphate)(1-).


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl</smiles> is a phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring. It has a role as an antineoplastic agent, a carcinogenic agent, an alkylating agent, an immunosuppressive agent and a drug allergen. It is an organochlorine compound, a nitrogen mustard, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain. Its functional parent is glucobrassicanapin(1-) . It is also related to or classified as hydroxy-alkenylglucosinolate .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC=C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC=C</smiles> is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-[(sulfooxy)imino]pent-1-en-5-yl group attached to the anomeric sulfur. It is a conjugate acid of gluconapin(1-) . It is also related to or classified as alkenylglucosinolic acid  .


The molecule <smiles>CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF</smiles> is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a steroid ester, an 11beta-hydroxy steroid, a propanoate ester, a fluorinated steroid, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+3]</smiles> is heme b in which the iron has oxidation state +3. It is a heme b and a ferriheme. It is a conjugate acid of a ferriheme b(1-).


The molecule <smiles>CC(C)([C@H](C(=O)[O-])N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S</smiles> is the conjugate base of benzylpenicillenic acid. It has a role as an allergen. It is a conjugate base of a benzylpenicillenic acid.


The molecule <smiles>[H]C(=O)c1c(COP([O-])([O-])=O)cnc(C)c1O</smiles> <smiles>[H]C(=O)c1c(COP([O-])([O-])=O)cnc(C)c1O</smiles> is the dianion resulting from the removal of two protons from the phosphate group of pyridoxal 5'-phosphate. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as vitamin B6 phosphate anion .


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CC[C@H](CC=C(C)C)C(C)(C)O)/C)/C)/C)C</smiles> is a C45 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C45 carotenoid and a tertiary alcohol.


The molecule <smiles>CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C</smiles> is an oxabicycloalkane that is 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol in which the hydroxy group is substituted by a (2-methylphenyl)methoxy group. It is an oxabicycloalkane, an ether and a cineole.


The molecule <smiles>CC1(O)C(O)NC(=O)NC1=O</smiles> <smiles>CC1(O)C(O)NC(=O)NC1=O</smiles> is thymine glycol. Its functional parent is thymine . It is also related to or classified as hydroxypyrimidine .


The molecule <smiles>CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> <smiles>CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> is an hydroxy-alkylglucosinolate that is isobutylglucosinolate which has been hydroxylated at the 2-position of the isobutyl chain. Its functional parent is isobutylglucosinolate . It is also related to or classified as hydroxy-alkylglucosinolate .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(C)C</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(C)C</smiles> is LSM-40827. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is A galactonate compound having D-configuration. It has the role of human metabolite . It is also related to or classified as galactonate .


The molecule <smiles>N1C2=CC(O)=C(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=C2C[C@H]1C(=O)O</smiles> <smiles>N1C2=CC(O)=C(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=C2C[C@H]1C(=O)O</smiles> is an indolyl carbohydrate that is cyclodopa in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . Its functional parent is leucodopachrome . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as phenols  . It is also related to or classified as indolyl carbohydrate , indolyl carboxylic acid .


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)CCC(=O)O</smiles> is a monocarboxylic acid that is propionic acid substituted by a 4'-acetoxyphenyl group at position 3. It is a monocarboxylic acid and an acetate ester.


The molecule <smiles>CC(C)[C@@H](C(=O)[O-])O</smiles> is the S-enantiomer of 2-hydroxy-3-methylbutyrate. The conjugate base of (S)-2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH. It has a role as a human metabolite. It is a conjugate base of a (S)-2-hydroxy-3-methylbutyric acid. It is an enantiomer of a (R)-2-hydroxy-3-methylbutyrate.


The molecule <smiles>NC(CCC(O)=O)CC(O)=O</smiles> <smiles>NC(CCC(O)=O)CC(O)=O</smiles> is an amino dicarboxylic acid that is adipic acid in which one of the hydrogens at position 3 is replaced by an amino group. Its functional parent is adipic acid . It is also related to or classified as beta-amino acid , gamma-amino acid , amino dicarboxylic acid .


The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O</smiles> is a tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a tetramethoxyflavone and a monohydroxyflavone. It derives from a tangeretin.


The molecule <smiles>OC(CNC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CC(O)=O</smiles> <smiles>OC(CNC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CC(O)=O</smiles> is N-arachidonoyl-3-hydroxy-gamma-aminobutyric acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O</smiles> is a member of the class of sennosides that is (9R,9'S)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. It is a member of sennosides and an oxo dicarboxylic acid.


The molecule <smiles>COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one which is substituted by a vanillyl group at position 3 and by a 3,4-methylenedioxybenzyl group at position 4 (the R,R stereoisomer). It has a role as a plant metabolite. It is a member of phenols, a member of benzodioxoles, an aromatic ether, a lignan and a butan-4-olide.


The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C(C([C@H]1O2)OC(C)=O)C)=O)/CCCC(C)(C)O</smiles> <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C(C([C@H]1O2)OC(C)=O)C)=O)/CCCC(C)(C)O</smiles> is A class I yanuthone that is yanuthone K in which the double bond at the terminal end of the farnesyl substituent has undergone hydration to afford the corresponding tertiary alcohol. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 77.5 +-3.7 muM). It has the role of antifungal agent . It has the role of Aspergillus metabolite . Its functional parent is yanuthone K .  It is also related to or classified as tertiary amine  . It is also related to or classified as acetate ester  . It is also related to or classified as class I yanuthone .


The molecule <smiles>OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A hydroxy-alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 4-hydroxy-6-[(sulfooxy)imino]hex-1-en-6-yl group at the anomeric sulfur. Its functional parent is glucobrassicanapin . It is a conjugate acid of gluconapoleiferin(1-) . It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy-alkenylglucosinolic acid .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C2OC3=CC(=CC=C3NC2=O)OC</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C2OC3=CC(=CC=C3NC2=O)OC</smiles> is A beta-D-glucoside derived from 2-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is HBOA . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as aromatic ether , benzoxazine , monosaccharide derivative .


The molecule <smiles>CC/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid.


The molecule <smiles>CC/C=C\\CC1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)[O-]</smiles> is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(3R)-jasmonyl]-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(3R)-jasmonyl]-L-isoleucine.


The molecule <smiles>COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A C-nitro compound that is  4-nitrophenol substituted by a (dimethoxyphosphorothioyl)oxy group at position 4. It has the role of acaricide . It has the role of agrochemical . It has the role of antifungal agent . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of genotoxin . It has the role of environmental contaminant . Its functional parent is 4-nitrophenol . It is also related to or classified as organothiophosphate insecticide , C-nitro compound , organic thiophosphate .


The molecule <smiles>CCSCC1=CC=CC=C1OC(=O)NC</smiles> is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a methylcarbamic acid and a 2-[(ethylsulfanyl)methyl]phenol.


The molecule <smiles>O(C(C)(C)C)[C@@H]([C@H](N)C(OC)=O)C</smiles> <smiles>O(C(C)(C)C)[C@@H]([C@H](N)C(OC)=O)C</smiles> is O-t-butyl-l-threonine methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>[C@@]12([C@@]3(C=C4C([C@H]([C@@]1(C[C@@]5([C@@]6(C2=C([C@@H](O[C@@]6(OC5=O)[H])C)O3)O)C)[H])C)=CC(OC4(C)C)=O)[H])C</smiles> <smiles>[C@@]12([C@@]3(C=C4C([C@H]([C@@]1(C[C@@]5([C@@]6(C2=C([C@@H](O[C@@]6(OC5=O)[H])C)O3)O)C)[H])C)=CC(OC4(C)C)=O)[H])C</smiles> is published in DOI:10.1016/S0040-4039(00)88109-5. It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclic terpene ketone , terpene lactone , organic heteropolycyclic compound , meroterpenoid .


The molecule <smiles>[Ti]=O</smiles> <smiles>[Ti]=O</smiles> is A titanium oxide containing approximately equal numbers of titanium and oxygen ions. It is also related to or classified as titanium oxides .


The molecule <smiles>CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2=CC=CC=C2</smiles> is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and phenylsulfanyl groups, respectively. It is an aryl sulfide and a pyrimidone. It derives from a uracil.


The molecule <smiles>C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O</smiles> <smiles>C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O</smiles> is A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of catechol beta-D-glucuronide. It has the role of mouse metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@]5([C@]4([C@H](C[C@@H]5C(C)C)O)[H])C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@]5([C@]4([C@H](C[C@@H]5C(C)C)O)[H])C)C)C</smiles> is 2alpha,19beta-dihydroxyisomotiol. It has the role of fungal metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O</smiles> is an amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)[NH3+])O</smiles> is puromycin monoprotonated at the amino nitrogen. It is the predominant species at pH 7.3. It is a conjugate acid of a puromycin.


The molecule <smiles>ClC1=C2C(=O)C3=C(C(=O)C=4C(O)=CC(=CC4C3(C)C)O)C(C2=C(C5=C(OC)C=C(O)C=C5C)C=C1OC)=O</smiles> <smiles>ClC1=C2C(=O)C3=C(C(=O)C=4C(O)=CC(=CC4C3(C)C)O)C(C2=C(C5=C(OC)C=C(O)C=C5C)C=C1OC)=O</smiles> is Naphthacemycin A4. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C</smiles> is Naringin dihydrochalcone. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising alpha-N-acetylneuraminyl, N-acetyl-beta-D-glucosaminyl and beta-D-glucose residues linked sequentially (2->6) and (1->3). A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end glucose residue. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC(=O)O</smiles> is an O-acylcarnitine having succinyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a hemisuccinate. It derives from a carnitine.


The molecule <smiles>O=C1C=C2[C@@]3(OC[C@@]([C@H]1O3)(OC(=O)C(OC(=O)C)(C)C)C)CC[C@]4([C@@]2(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C</smiles> <smiles>O=C1C=C2[C@@]3(OC[C@@]([C@H]1O3)(OC(=O)C(OC(=O)C)(C)C)C)CC[C@]4([C@@]2(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C</smiles> is Asperindole D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>N(C(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(=O)(O)O</smiles> <smiles>N(C(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(=O)(O)O</smiles> is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is (15Z)-tetracosenoic acid . It is also related to or classified as N-acylsphingosine 1-phosphate  .


The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O</smiles> is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 21beta, 22beta and 24-positions. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C/C(=N/OCC(=O)NCCC5=CN=CN5)/CC[C@]34C</smiles> is an oxime O-ether that is the histamine derivative of testosterone 3-(O-carboxymethyl)oxime. It derives from a testosterone and a histamine.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>CCOC(=O)C(O)c1ccccc1</smiles> <smiles>CCOC(=O)C(O)c1ccccc1</smiles> is the ethyl ester of mandelic acid. Its functional parent is mandelic acid . It is also related to or classified as ethyl ester  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>C1C[NH+](CC[NH+]1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is an organic cation obtained by protonation of the two tertiary amino functions of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine.


The molecule <smiles>[O-]C(=O)C1=CC(Cl)=CC(Cl)=C1</smiles> <smiles>[O-]C(=O)C1=CC(Cl)=CC(Cl)=C1</smiles> is A chlorobenzoate obtained by deprotonation of the carboxy group of 3,5-dichlorobenzoic acid. The major species at pH 7.3. It is also related to or classified as chlorobenzoate .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a 2,2'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a (S,S)-bis-(3-oleoylglycero)-1-phosphate(1-).


The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C)O</smiles> is a steroid sulfate that is 17-hydroxypregnenolone in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a 17alpha-hydroxypregnenolone. It is a conjugate acid of a 17-hydroxypregnenolone 3-sulfate(1-).


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C</smiles> is an alkylglucosinolate that is the conjugate base of glucocapparin. It is also related to or classified as alkylglucosinolate .


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


The molecule <smiles>CC1=CC(=C(C=C1N)C)N</smiles> is a primary arylamine that is p-xylene substituted at the 2 and 5 positions by amino groups. It is formally a reduction product of 2,5-dimethyl-1,4-benzoquinonediimine. It has a role as an allergen. It derives from a hydride of a p-xylene.


The molecule <smiles>[H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O</smiles> <smiles>[H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O</smiles> is A 2-keto-xylose having D-threo configuration; a degradation product of D-ascorbic acid. It is also related to or classified as 2-keto-xylose .


The molecule <smiles>C(COP(=O)(O)OC[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)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)N)OC5[C@@H]([C@@H](C([C@H]([C@@H]5O)O)O)O)O)CO)O)O)O)CO)O)O)O)O)O)N</smiles> is an oligosaccharide phosphate consisting of D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue attached at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol and an oligosaccharide phosphate.


The molecule <smiles>CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O</smiles> is a member of protoporphyrins. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a protoporphyrin.


The molecule <smiles>NC(=O)c1cccc(c1)C(N)=O</smiles> <smiles>NC(=O)c1cccc(c1)C(N)=O</smiles> is isophthalamide. Its functional parent is isophthalic acid . It is also related to or classified as benzenedicarboxamide  .


The molecule <smiles>[C@@H]([C@@H](C(O)=O)N)(O)C#C</smiles> <smiles>[C@@H]([C@@H](C(O)=O)N)(O)C#C</smiles> is A non-proteinogenic L-alpha-amino acid that is L-propargylglycine which is carrying a hydroxy group at the 3R position. It has the role of antibacterial agent . It has the role of antimetabolite . It has the role of fungal metabolite . It has the role of bacterial metabolite . Its functional parent is L-propargylglycine . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H]4C[C@]5([C@H]3CC[C@@H]5C(=O)CO)C(O4)O</smiles> is a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid and a primary alpha-hydroxy ketone. It derives from an aldosterone.


The molecule <smiles>OC(=O)C/C=C\CCCC/C=C\CCCC/C=C\CCCCCC</smiles> <smiles>OC(=O)C/C=C\CCCC/C=C\CCCC/C=C\CCCCCC</smiles> is 3Z,9Z,15Z-docosatrienoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CC1=C(C(=O)C2=NC3=C(N=C(NC3=O)[O-])N(C2=C1)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)C</smiles> is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of 6-hydroxy-FAD. It has a role as a cofactor. It is a conjugate base of a 6-hydroxy-FAD.


The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O</smiles> is a tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3',-4',-5 and 6, and the methoxy group at C-7. It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a metabolite. It is a tetrahydroxyflavone and a monomethoxyflavone.


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5</smiles> is (6S,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C5C(=CC(=C6[C@@H]7[C@H]([C@H](OC8=C(C(=CC(=C78)O)O)[C@@H]9[C@H]([C@H](OC1=C(C(=CC(=C91)O)O)[C@@H]1[C@H]([C@H](OC2=CC(=CC(=C12)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O</smiles> is a proanthocyanidin isolated from Cinnamomum cassia. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan.


The molecule <smiles>CC(C)C1CCC(C)=CC1=O</smiles> <smiles>CC(C)C1CCC(C)=CC1=O</smiles> is A p-menthane monoterpenoid that is cyclohex-2-en-1-one substituted by a methyl group at position 3 and an isopropyl group at position 6. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as p-menthane monoterpenoid , cyclic terpene ketone .


The molecule <smiles>CC(=O)C[C@H](C(=O)O)N</smiles> is a D-alanine derivative in which one of the methyl hydrogens of D-alanine has been replaced by an acetyl group. It is a 2-amino-4-oxopentanoic acid and a D-alanine derivative. It is a tautomer of a (R)-2-amino-4-oxopentanoic acid zwitterion.


The molecule <smiles>[C@@H]([C@@H](C([O-])=O)[NH3+])(O)C#C</smiles> <smiles>[C@@H]([C@@H](C([O-])=O)[NH3+])(O)C#C</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-beta-ethynylserine. The major species at pH 7.3. It has the role of antibacterial agent . It has the role of antimetabolite . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=C(O3)C4=CC(=C(C=C4)C[C@@H](C(=C)C)O)O)O)CCC(O2)(C)C)C</smiles> is an extended flavonoid that is flavonol with additional hydroxy groups at position 5 and 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 7 and 8, a prenyl group at position 6 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of flavonols, an extended flavonoid, a trihydroxyflavone and a pyranochromane.


The molecule <smiles>CC1=C(C2=C(C(=C1OS(=O)(=O)O)C)SC(=N2)NC)CC3=CN=CC=C3</smiles> is an aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. It has a role as a xenobiotic metabolite. It is a member of benzothiazoles, a member of pyridines, an aryl sulfate and a secondary amino compound. It derives from an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-).


The molecule <smiles>C=1C=C2C(=CC1)N(C=C2C[C@@H](C(CC(C)C)=O)O)C</smiles> <smiles>C=1C=C2C(=CC1)N(C=C2C[C@@H](C(CC(C)C)=O)O)C</smiles> is xenocyloin I. It is also related to or classified as xenocyloin  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as methylindole  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from icosanoic acid. It has a role as a mouse metabolite. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyltaurine(1-).


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> is LSM-40870. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are stearoyl and myristoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid.


The molecule <smiles>C1CN(C[C@@H]1[NH3+])C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having R configuration. It is a conjugate acid of a (R)-tosufloxacin. It is an enantiomer of a (S)-tosufloxacin(1+).


The molecule <smiles>C[C@]12CCCC([C@@H]1CC=C([C@@H]2CO)CO)(C)C</smiles> is a member of the class of octahydronaphthalenes that is drimenol in which a hydrogen of the allylic methyl group has been replaced by a hydroxy group. It has a role as a quorum sensing inhibitor and a plant metabolite. It is a member of octahydronaphthalenes, a sesquiterpenoid, a homoallylic alcohol and an allylic alcohol. It derives from a drimenol. It derives from a hydride of a drimane.


The molecule <smiles>C1CCC(CC1)[N+](=O)[O-]</smiles> is a C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group. It is a carbocyclic compound and a nitrohydrocarbon.


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


The molecule <smiles>OC(=O)c1cc(I)cc(I)c1I</smiles> <smiles>OC(=O)c1cc(I)cc(I)c1I</smiles> is A member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 2, 3 and 5 are replaced by iodine atoms. It is an auxin polar transport inhibitor. It has the role of antiauxins .  It is also related to or classified as organoiodine compound  . It is also related to or classified as benzoic acids .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCC=C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCC=C</smiles> is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 6-[(sulfooxy)imino]hex-1-en-6-yl group attached to the anomeric sulfur. It is a conjugate acid of glucobrassicanapin(1-) . It is also related to or classified as alkenylglucosinolic acid  .


The molecule <smiles>C(CCCCCCCCCC(O)C(C(OCC(O)CO)=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O</smiles> <smiles>C(CCCCCCCCCC(O)C(C(OCC(O)CO)=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O</smiles> is A mycolate ester formed by esterification of (14E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioic acid with the 1-OH of glycerol; produced by Mycobacterium phlei. It is also related to or classified as 1-monoglyceride  . It is also related to or classified as mycolate ester .


The molecule <smiles>CNCCCC(=O)[O-]</smiles> is an aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid. It derives from a butyrate. It is a conjugate base of a 4-(methylamino)butyric acid.


The molecule <smiles>C1C(NCS1)C(=O)O</smiles> is a sulfur-containing amino acid that is proline in which the methylene group at position 4 is replaced by a sulfur atom. It has a role as a hepatoprotective agent, an antioxidant and an antidote. It is a sulfur-containing amino acid, a thiazolidinemonocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a thioproline zwitterion.


The molecule <smiles>CC(=O)[C@](C)(O)C([O-])=O</smiles> <smiles>CC(=O)[C@](C)(O)C([O-])=O</smiles> is conjugate base of (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl (palmitoleoyl) and (9Z)-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a palmitoleic acid.


The molecule <smiles>CC(C)C(=O)/C=C\\C(=C(/C(=O)O)\\O)\\C(=O)O</smiles> is an oxo dicarboxylic acid that is 3-carboxy-6-oxoocta-2,4-dienoic acid carrying additional hydroxy and methyl substituents at positions 2 and 7 respectively. It is an oxo dicarboxylic acid, a 2-hydroxy carboxylic acid and an olefinic compound. It is a conjugate acid of a 2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate.


The molecule <smiles>C1CCC(CC1)(CC(=O)O)O</smiles> is a 3-hydroxy monocarboxylic acid consisting of cyclohexane carrying carboxymethyl and hydroxy substituents both at the 1-position. It derives from an acetic acid.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)N[C@@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)C(=O)O)N</smiles> is polyoxin C in which the primary amino group has been condensed with D-tryptophan to form a peptide bond.


The molecule <smiles>[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C</smiles> <smiles>[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C</smiles> is ipratropium. It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as propanoate ester  . It is also related to or classified as tropane alkaloid .


The molecule <smiles>N[C@@H](Cc1ccccc1)C(N)=O</smiles> <smiles>N[C@@H](Cc1ccccc1)C(N)=O</smiles> is an amino acid amide derived from L-phenylalanine. It is also related to or classified as amino acid amide , phenylalanine derivative .


The molecule <smiles>C/C=C(\\C)/C(=O)O</smiles> is a 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has a role as a plant metabolite. It derives from a crotonic acid.


The molecule <smiles>C1=CC(=C(C=C1O)CC(=O)O)O</smiles> is a dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions. It has a role as a human metabolite and a plant metabolite. It is a dihydroxyphenylacetic acid and a member of hydroquinones. It derives from a phenylacetic acid. It is a conjugate acid of a homogentisate.


The molecule <smiles>O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)NCCCCCNC(=O)C=3OC=C(C3)NC(=O)C=4OC=C(C4)NC(=O)OC</smiles> <smiles>O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)NCCCCCNC(=O)C=3OC=C(C3)NC(=O)C=4OC=C(C4)NC(=O)OC</smiles> is Diproximicin A. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 16:0. It is a tautomer of a 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a trihydroxyflavanone that consists of 3'-methoxyflavanone in which the three hydroxy substituents are located at positions 4', 5, and 7. It has a role as a metabolite and a flavouring agent. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3'-methoxyflavanones and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.


The molecule <smiles>[16OH2]</smiles> is the stable isotope of oxygen with relative atomic mass 15.994914. The most abundant (99.76 atom percent) isotope of naturally occurring oxygen.


The molecule <smiles>N[C@@H](CCC(=O)NC1(O)CC1)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)NC1(O)CC1)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-hydroxycyclopropyl group. Found in the ink-cap mushroom, Coprinus atramentarius, it causes an unpleasant hypersensitivity to alcohol (the 'disulfiram effect'). It has the role of metabolite . It has the role of mycotoxin . It has the role of EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor . It is also related to or classified as L-glutamine derivative , dicarboxylic acid monoamide , cyclopropanes , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1=CC(=C(C(=C1)[O-])N)C(=O)O</smiles> is a hydroxybenzoate that is the conjugate base of 3-hydroxyanthranilic acid. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxybenzoate, an aminobenzoate and an aromatic amino-acid anion. It derives from an anthranilate. It is a conjugate base of a 3-hydroxyanthranilic acid. It is a tautomer of a 2,3-dihydro-3-oxoanthranilate.


The molecule <smiles>C[C@H]1[C@@H]([C@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-beta-L-mycarose; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-mycarose.


The molecule <smiles>O1[C@@H](OC=2C=3OC(=C(O)C(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)C(OC(=O)C)[C@@H](OC(=O)C)[C@H](O)C1</smiles> <smiles>O1[C@@H](OC=2C=3OC(=C(O)C(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)C(OC(=O)C)[C@@H](OC(=O)C)[C@H](O)C1</smiles> is Herbacetin 8-(2'',3''-diacetylxyloside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>NC(=O)CC[C@@H](C(=O)N[C@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)CCCCN)N</smiles> <smiles>NC(=O)CC[C@@H](C(=O)N[C@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)CCCCN)N</smiles> is A tripeptide composed of L-glutamine, L-lysine, and L-arginine units joined in sequence by peptide linkages. It has the role of metabolite . It is also related to or classified as tripeptide  .


The molecule <smiles>C1CNC[C@@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3.Br</smiles> is a hydrobromide obtained by combining (R)-SKF 38393 with one molar equivalent of hydrogen bromide. It contains a (R)-SKF 38393(1+). It is an enantiomer of a (S)-SKF 38393 hydrobromide.


The molecule <smiles>OC(=O)C1=CC(Cl)=CC(Cl)=C1</smiles> <smiles>OC(=O)C1=CC(Cl)=CC(Cl)=C1</smiles> is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3 and 5 are substituted by chloro groups. It has the role of herbicide . It has the role of metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 3,5-dichlorobenzoate .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as chlorobenzoic acid .


The molecule <smiles>ClC1=CC=2NC=3[C@@]4([C@@]5([C@](O)(C6=CC(=O)[C@H]7[C@](OC(=O)C(OC(=O)C)(C)C)(C)CO[C@@]6(O7)CC5)CC[C@H]4CC3C2C=C1)C)C</smiles> <smiles>ClC1=CC=2NC=3[C@@]4([C@@]5([C@](O)(C6=CC(=O)[C@H]7[C@](OC(=O)C(OC(=O)C)(C)C)(C)CO[C@@]6(O7)CC5)CC[C@H]4CC3C2C=C1)C)C</smiles> is Asperindole C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC</smiles> is conjugate acid of tabersonine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a tabersonine.


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2</smiles> is a monothiocarbamic ester that is the methyl(3-tolyl)carbamothioate ester of 2-naphthol. A synthetic anti-fungal agent used to treat jock itch, athlete's foot and ringworm. It has a role as an antifungal drug. It derives from a 2-naphthol.


The molecule <smiles>NC(=O)c1ccc(cc1)C(N)=O</smiles> <smiles>NC(=O)c1ccc(cc1)C(N)=O</smiles> is terephthalamide. Its functional parent is terephthalic acid . It is also related to or classified as benzenedicarboxamide  .


The molecule <smiles>C/C(=N\\OC(=O)NC)/SC</smiles> is a carbamate ester obtained by the formal condensation of methylcarbamic acid with the hydroxy group of 1-(methylsulfanyl)acetaldoxime. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, a nematicide, a xenobiotic, an environmental contaminant, an insecticide and an agrochemical. It is a carbamate ester and an aliphatic sulfide. It derives from a methylcarbamic acid and a 1-(methylsulfanyl)acetaldoxime.


The molecule <smiles>CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4</smiles> is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes.


The molecule <smiles>O[C@]12[C@@]3(C45C6N(C[C@@](OC(=O)C=7C(N)=CC=CC7)([C@]4(CC6[C@@]1(O)C[C@H](OC)[C@@](C3)([C@@H]2OC)[H])[H])CCC5OC)CC)[H]</smiles> <smiles>O[C@]12[C@@]3(C45C6N(C[C@@](OC(=O)C=7C(N)=CC=CC7)([C@]4(CC6[C@@]1(O)C[C@H](OC)[C@@](C3)([C@@H]2OC)[H])[H])CCC5OC)CC)[H]</smiles> is Puberanidine. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>C1C2C(C(=O)C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1)[O-]</smiles> is the anion resulting from the removal of the proton from the phosphate group of precursor Z. It is a conjugate base of a precursor Z. It is a conjugate acid of a precursor Z(2-).


The molecule <smiles>CCCCCCCC(=O)CC(=O)[O-]</smiles> is a 3-oxo monocarboxylic acid anion that is the conjugate base of 3-oxodecanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxodecanoic acid.


The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\\C)C)O)OC</smiles> is an ansamycin consisting of a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It shows antimicrobial activity against many Gram-positive and some Gram-negative bacteria. It has a role as an antiviral agent, an antineoplastic agent, an antimicrobial agent, a cysteine protease inhibitor and a Hsp90 inhibitor. It is an ansamycin, a carbamate ester, an organic heterobicyclic compound and a member of 1,4-benzoquinones.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucocapparin(1-) . It is also related to or classified as alkylglucosinolic acid .


The molecule <smiles>[Ti](=O)O[Ti]=O</smiles> <smiles>[Ti](=O)O[Ti]=O</smiles> is A nanoparticle consisting of titanium(III) oxide. It is also related to or classified as titanium(III) oxide  . It is also related to or classified as titanium oxide nanoparticle .


The molecule <smiles>C1=CC(=CC=C1/C=C/C=O)O</smiles> is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at position 4 on the phenyl ring by a hydroxy group. It has a role as an apoptosis inducer, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a plant metabolite. It derives from an (E)-cinnamaldehyde.


The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of ent-glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2S,3R)-glycosmisic acid.


The molecule <smiles>C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C34CC5CC(C3)CC(C5)C4</smiles> is an isochromene that is 3,4-dihydroisochromene-5,6-diol bearing additional aminomethyl and 1-adamantyl substituents at positions 1 and 3 respectively (the 1R,3S-diastereomer). Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has a role as an antiparkinson drug and a dopamine agonist. It is a member of adamantanes, a member of isochromenes, a member of catechols and a primary amino compound. It is a conjugate base of a (1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+).


The molecule <smiles>C(COP(=O)(O)OCC(C(=O)O)N)N</smiles> is the O-phosphoethanolamine derivative of serine. It is a phosphoethanolamine, a serine derivative, an O-phosphoamino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a serine phosphoethanolamine dizwitterion.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N'-(2-aminophenyl)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C1(C2=CC(=O)OC2)CCC3(O)C4([H])CCC5([H])CC(OC6OC(C)C(O)C(OC)C6)CCC5(C)C4([H])C(O)CC13C</smiles> <smiles>[H]C1(C2=CC(=O)OC2)CCC3(O)C4([H])CCC5([H])CC(OC6OC(C)C(O)C(OC)C6)CCC5(C)C4([H])C(O)CC13C</smiles> is A cardenolide glycoside that is sarmentogenin in which the 3beta-hydroxy group has been replaced by a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl group. It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is sarmentogenin .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 11alpha-hydroxy steroid , 14beta-hydroxy steroid , cardenolide glycoside .


The molecule <smiles>CCOP(O)=O</smiles> <smiles>CCOP(O)=O</smiles> is A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has the role of antifungal agrochemical . It is a conjugate acid of fosetyl(1-) . It is also related to or classified as phosphonic ester .


The molecule <smiles>CI</smiles> is a member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine. It has a role as a fumigant insecticide. It is a member of methyl halides and a member of iodomethanes.


The molecule <smiles>OC(=O)c1ccccc1NC=O</smiles> <smiles>OC(=O)c1ccccc1NC=O</smiles> is an amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group. Its functional parent is anthranilic acid . It is a conjugate acid of N-formylanthranilate . It is also related to or classified as amidobenzoic acid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is hexacosanoic acid having five double bonds located at positions 11, 14, 17, 20, 23 (the 11Z,14Z,17Z,20Z,23Z-isomer). It is an omega-3 fatty acid and a hexacosapentaenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoate.


The molecule <smiles>[C@H]1(C([O-])=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CNC(C2=C(C=CC=C2)O)=O</smiles> <smiles>[C@H]1(C([O-])=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CNC(C2=C(C=CC=C2)O)=O</smiles> is A carbohydrate acid derivative anion that is the conjugate base of salicyluric beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion .


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]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)OC(=O)C)O)O)O</smiles> is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (3'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C(CC)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C(CC)C</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucocochlearin(1-) . It is also related to or classified as alkylglucosinolic acid .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC=2C=CC=CC2</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC=2C=CC=CC2</smiles> is A aralkylglucosinolate that is the conjugate base of gluconasturtiin. It is also related to or classified as aralkylglucosinolate .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)O</smiles> <smiles>C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)O</smiles> is A leukotriene that is 10,11-dihydroleukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. Its functional parent is leukotriene B4 .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as secondary alcohol  . It is also related to or classified as aldehyde hydrate  . It is also related to or classified as hydroxy polyunsaturated fatty acid .


The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine P-38:6 and a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine.


The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CCC(O)(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CCC(O)(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Wanepimedoside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C</smiles> is a monocarboxylic acid amide that is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic, a diagnostic agent, a toxin and a fungal metabolite. It is an ergot alkaloid, a monocarboxylic acid amide, a primary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and a secondary amino compound. It derives from a hydride of an ergoline.


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O</smiles> is isopenicillin N. It is a conjugate acid of isopenicillin N(1-) . It is also related to or classified as penicillin  .


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C)CO)O</smiles> is a triterpenoid saponin with rubiarbonol A as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, a triol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a rubiarbonol A.


The molecule <smiles>C(CN)C(C[C@@H](C(=O)[O-])[NH3+])Cl</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-chloro-L-lysine It is a conjugate base of a 4-chloro-L-lysinium. It is a tautomer of a 4-chloro-L-lysine.


The molecule <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OC(=C(O)C(=O)C6)C)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C(O)=O)C(O)=O</smiles> <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OC(=C(O)C(=O)C6)C)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C(O)=O)C(O)=O</smiles> is Soyasapogenol b base + o-ddmp, o-hexa-hexa. It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)OC)=O)/CCC=C(C)C</smiles> <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)OC)=O)/CCC=C(C)C</smiles> is A class II yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methoxy, hydroxy, and trans,trans-farnesyl groups, respectively (the 4S,5R,6R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 51.7 +-4.7 muM). It has the role of antifungal agent . It has the role of Aspergillus metabolite . Its functional parent is (2-trans,6-trans)-farnesol .  It is also related to or classified as secondary alcohol  . It is also related to or classified as enol ether  . It is also related to or classified as class II yanuthone .


The molecule <smiles>CC(=O)OC(C)(C)[C@H]1CC[C@@](C=C1)(C)OO</smiles> is a p-menthane monoterpenoid that is p-menth-2-ene substituted by a hydroperoxy group at position 1 and an acetyloxy group at position 8 (the 1R,4S stereoisomer). Isolated from the leaves of Laurus nobilis, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a p-menthane monoterpenoid, an acetate ester and a peroxol.


The molecule <smiles>O(C(C1OC2=C(C1)C=C3C(OC(=O)C=C3)=C2OC4OC(C(O)C(O)C4O)CO)(C)C)C5OC(C(O)C(O)C5O)C(O)=O</smiles> <smiles>O(C(C1OC2=C(C1)C=C3C(OC(=O)C=C3)=C2OC4OC(C(O)C(O)C4O)CO)(C)C)C5OC(C(O)C(O)C5O)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[2-(7-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-2-yl)propan-2-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>[Ti](=O)O[Ti]=O</smiles> <smiles>[Ti](=O)O[Ti]=O</smiles> is A titanium oxide with formula Ti2O3. It is also related to or classified as titanium oxides .