The molecule <smiles>[O-]C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC=3N=CNC3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(N)=[NH2+])NC([C@H](CCC(=O)N)NC([C@H](CCCNC(N)=[NH2+])NC([C@H](CCCNC(N)=[NH2+])NC([C@H](CC5=CC=CC=C5)NC([C@H](CCCC[NH3+])[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O</smiles> <smiles>[O-]C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC=3N=CNC3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(N)=[NH2+])NC([C@H](CCC(=O)N)NC([C@H](CCCNC(N)=[NH2+])NC([C@H](CCCNC(N)=[NH2+])NC([C@H](CC5=CC=CC=C5)NC([C@H](CCCC[NH3+])[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O</smiles> is apelin-16(6+). It has the role of human metabolite . It is also related to or classified as peptide cation .


The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC</smiles> is the (R)-enantiomer of laudanine It derives from a (R)-norlaudanosoline. It is a conjugate base of a (R)-laudanine(1+). It is an enantiomer of a (S)-laudanine.


The molecule <smiles>N[C@@H](CSN=O)C(=O)NCC(O)=O</smiles> <smiles>N[C@@H](CSN=O)C(=O)NCC(O)=O</smiles> is A dipeptide resulting from the formal condensation of the carboxylic acid group of S-nitroso-L-cysteine with the amino group of glycine. It is also related to or classified as nitrosothio compound  . It is also related to or classified as dipeptide  . It is also related to or classified as nitroso compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O</smiles> is a linear amino heptasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A galloyl-beta-D-glucose compound having a galloyl group at the 1-position. It is also related to or classified as galloyl beta-D-glucose , gallate ester .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylarabinose consisting of beta-D-galactopyranose and L-arabinofuranose joined in sequence by a (1->3) glycosidic bond. It derives from a L-arabinofuranose and a beta-D-galactose.


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> is A heptasaccharide derivative corresponding to the core oligosaccharide of the L1 immunotype of Neisseria meningitidis. It is also related to or classified as heptasaccharide derivative .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine.


The molecule <smiles>C1C(C2[C@@]3([C@@H](CC[C@@]2([C@@]3(C1)[H])C)C(C)C)[H])=C</smiles> <smiles>C1C(C2[C@@]3([C@@H](CC[C@@]2([C@@]3(C1)[H])C)C(C)C)[H])=C</smiles> is beta-ylangene. It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .


The molecule <smiles>CC(C(=O)C(O)=O)c1c[nH]c2ccccc12</smiles> <smiles>CC(C(=O)C(O)=O)c1c[nH]c2ccccc12</smiles> is A 2-oxo monocarboxylic acid that is 2-oxobutyric acid which is substituted at position 3 by an indol-3-yl group. Its functional parent is butyric acid .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as indol-3-yl carboxylic acid .


The molecule <smiles>C[C@H]1CNCCC2=C1C=C(C=C2)Cl.Cl</smiles> is a hydrochloride obtained by reaction of lorcaserin with one equivalent of hydrochloric acid. Used as an anti-obesity drug. It has a role as a serotonergic agonist and an appetite depressant. It contains a lorcaserin(1+).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> is A glycoside consisting of D-ribitol having a alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position. It has the role of hapten . Its functional parent is ribitol . It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CC(=CCCC(=O)C)C</smiles> is a heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. It has a role as an alarm pheromone, a volatile oil component and a plant metabolite. It is a methyl ketone and a heptenone.


The molecule <smiles>CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl</smiles> is an organofluorine compound that is 1-methyl-6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione substituted by a 4-chloro-3-({[2-methyl-1-oxo-1-(prop-2-en-1-yloxy)propan-2-yl]oxy}carbonyl)phenyl group at position 3. It is a herbicide which inhibits the protoporphyrinogen-oxidase enzyme in plant chloroplasts, resulting in rapid knockdown of various broadleaf and grass weeds. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of monochlorobenzenes, a benzoate ester, an organofluorine compound, a diester and an olefinic compound. It derives from a uracil.


The molecule <smiles>CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCCCCC(=O)[O-])OO</smiles> is a docosanoid anion that is the conjugate base of (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid.


The molecule <smiles>CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OC</smiles> <smiles>CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has the role of tranquilizing drug . It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as anilide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as methyl ester  . It is also related to or classified as piperidines , tertiary amino compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O</smiles> is a glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone. It has a role as an adrenergic agent, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent, a drug metabolite, an environmental contaminant and a xenobiotic. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone.


The molecule <smiles>N1(C(C(=O)C=2C1=CC=C(C#N)C2)=O)CC3=C(ON=C3C)C</smiles> <smiles>N1(C(C(=O)C=2C1=CC=C(C#N)C2)=O)CC3=C(ON=C3C)C</smiles> is 1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dioxoindole-5-carbonitrile. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> <smiles>[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A parenteral third-generation cephalosporin, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position. It has the role of antibacterial drug . It is a conjugate acid of ceftizoxime(1-) . It is also related to or classified as cephalosporin  .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C</smiles> is petunidin 3-(6''-acetylglucoside). It is also related to or classified as anthocyanin cation  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)N</smiles> is a member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a disaccharide derivative, a polyphenol, a secondary alcohol, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine.


The molecule <smiles>C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C</smiles> <smiles>C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C</smiles> is A cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail. It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor .  It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as organic disulfide  . It is also related to or classified as heterocyclic antibiotic .


The molecule <smiles>CCCCCCCCCCCCOCC(COC(=O)CCCC(=O)OC1=C(C2=C(C=C1)N=C3C=CC(=O)C=C3O2)C)OCCCCCCCCCCCC</smiles> is a racemate comprising equal amounts of (R)- and (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester. A fluorescent substrate used to study lipase activity in vitro. It has a role as a fluorescent probe. It contains a (R)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester and a (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=C(NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)O)O</smiles> is an RNA fragment comprised of four guanosine, three adenosine, three uridine and two cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-A-U-G-C-A-U-A-G-G-C.


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


The molecule <smiles>C(CBr)Br</smiles> is a bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae. It has a role as a fumigant, a carcinogenic agent, a marine metabolite, an algal metabolite, a mouse metabolite and a mutagen. It is a bromohydrocarbon and a bromoalkane.


The molecule <smiles>Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1</smiles> <smiles>Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1</smiles> is A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and 1,2-diaminobenzene. It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . Its functional parent is suberic acid . It is also related to or classified as dicarboxylic acid diamide .


The molecule <smiles>CCCC[C@](C)(C/C=C/[C@@H]1[C@H](CC(=O)[C@H]1CCCCCCC(=O)OC)O)O</smiles> is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the enantiomer of the pharmacologically active diastereoisomeric component of misoprostol. It is an enantiomer of an (11R,16S)-misoprostol.


The molecule <smiles>C12=CC=CC=C1C(=CN2)[C@@H](C)C(C([O-])=O)=O</smiles> <smiles>C12=CC=CC=C1C(=CN2)[C@@H](C)C(C([O-])=O)=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of (R)-3-(indol-3-yl)-2-oxobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C([C@H](C(=O)C(=O)O)O)O</smiles> is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the R-enantiomer). It is a 2-oxo monocarboxylic acid, a dihydroxy monocarboxylic acid, a ketoaldonic acid and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (R)-3,4-dihydroxy-2-oxobutanoate. It is an enantiomer of a (S)-3,4-dihydroxy-2-oxobutanoic acid.


The molecule <smiles>ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1</smiles> <smiles>ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1</smiles> is A hydroxamic acid-type histone deacetylase (HDAC) inhibitor with antineoplastic activity. It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor .  It is also related to or classified as sulfonamide  . It is also related to or classified as hydroxamic acid , olefinic compound .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)NC(=NCCC[C@@H](C(=O)O)N)N)O)O)O)O)N</smiles> is a L-arginine derivative. It has a role as an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It derives from an ADP-D-ribose. It is a conjugate acid of a N(omega)-(ADP-D-ribosyl)-L-arginine(1-).


The molecule <smiles>C[C@H](C(=O)C(O)=O)c1c[nH]c2ccccc12</smiles> <smiles>C[C@H](C(=O)C(O)=O)c1c[nH]c2ccccc12</smiles> is the (S)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It is a conjugate acid of (S)-3-(indol-3-yl)-2-oxobutyrate . It is also related to or classified as 3-(indol-3-yl)-2-oxobutyric acid  .


The molecule <smiles>CC(=O)C1=C(C2(C(=O)C3=C(C4=C(C=C(C=C4C=C3CC2(CC1=O)O)OC)O)O)O)[O-]</smiles> is an enolate resulting from the deprotonation of the hydroxy group of the enol moiety of TAN-1612. It is a conjugate base of a TAN-1612.


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched mannopentaose consisting of five D-mannosyl residues linked via alpha(1->3) and alpha(1->6) glycosidic bonds. It is also related to or classified as mannopentaose .


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@](CC[C@@]6([C@@]5(CC=C4C3)O)O)(C(=O)C)O)C)OC(=O)/C=C/C7=CC=CC=C7)C)C)OC)O</smiles> is a steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a cinnamate ester, a steroid ester, a deoxy oligosaccharide derivative, a methyl ketone, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.


The molecule <smiles>[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3O[C@@H](Cc3cc21)C(C)=C</smiles> <smiles>[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3O[C@@H](Cc3cc21)C(C)=C</smiles> is A benzofuropyranochromene that is 1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene substituted at positions 6a and 9 by hydroxy groups and at position 2 by a prop-1-en-2-yl group. It has the role of phytoalexin . It has the role of antifungal agent . It has the role of anti-estrogen . It is also related to or classified as benzofuropyranochromene .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1</smiles> is A galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions. It has the role of metabolite . It is also related to or classified as galloyl beta-D-glucose , gallate ester .


The molecule <smiles>C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)O</smiles> is a hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 2'. It has a role as an anti-inflammatory agent. It derives from a daidzein. It is a conjugate acid of a 2'-hydroxydaidzein(1-).


The molecule <smiles>CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccc(F)cc1</smiles> <smiles>CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccc(F)cc1</smiles> is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist .  It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as piperidines , tertiary amino compound .


The molecule <smiles>C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)[O-].C(C(CO)(CO)[NH3+])O</smiles> is an organoammonium salt resulting from the mixture of equimolar amounts of ketorolac and tromethamine (tris). It has potent non-sedating analgesic and moderate anti-inflammatory effects. It is used in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic, a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains a ketorolac(1-) and a member of Htris.


The molecule <smiles>C(=O)(O)CC=1N=CN(C1)C2[C@H](O)[C@H](O)[C@H](O2)COP(=O)(O)O</smiles> <smiles>C(=O)(O)CC=1N=CN(C1)C2[C@H](O)[C@H](O)[C@H](O2)COP(=O)(O)O</smiles> is [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid. It is a conjugate acid of [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-) . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as imidazoles , monocarboxylic acid , ribose monophosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O</smiles> is a mycolate ester formed by esterification of keto-meromycolic acid with the 6-OH of D-glucose. It has a role as an antigen. It derives from a keto-meromycolic acid and a D-glucopyranose.


The molecule <smiles>C=1C=C2C(CCCC2(C)C)=C3C1C4=C(C(C3=O)=O)[C@H](CO4)C</smiles> <smiles>C=1C=C2C(CCCC2(C)C)=C3C1C4=C(C(C3=O)=O)[C@H](CO4)C</smiles> is Cryptotanshinone. It has the role of anticoronaviral agent . It is also related to or classified as abietane diterpenoid .


The molecule <smiles>CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O</smiles> is a sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two propyl groups. It has a role as a uricosuric drug. It is a sulfonamide and a member of benzoic acids.


The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Br)nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Br)nc2c(=O)[nH]1</smiles> is an organobromine compound comprising 2'-deoxyguanosine having a bromo substituent at position 8 of the guanine ring system.  It is also related to or classified as organobromine compound  . It is also related to or classified as guanosines .


The molecule <smiles>C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O</smiles> is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-nitrobenzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle, a tetracarboxylic acid and a C-nitro compound. It derives from a DOTA.


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and arachidonoyl respectively. It is a dodecanoate ester and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine.


The molecule <smiles>C=1OC(=CC1)[C@@]2(OC(N(C2)C(C(Cl)Cl)=O)(C)C)[H]</smiles> <smiles>C=1OC(=CC1)[C@@]2(OC(N(C2)C(C(Cl)Cl)=O)(C)C)[H]</smiles> is A 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone that has (R)-configuration. It is also related to or classified as 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone  .


The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N</smiles> is a tetrapeptide composed of L-arginine, L-lysine, L-cysteine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-lysine, a L-cysteine and a glycine.


The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Cl)nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Cl)nc2c(=O)[nH]1</smiles> is an organochlorine compound comprising 2'-deoxyguanosine having a chloro substituent at position 8 of the guanine ring system.  It is also related to or classified as organochlorine compound  . It is also related to or classified as guanosines .


The molecule <smiles>CCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-hexadec-11-enoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11Z)-hexadec-11-enoyl-CoA.


The molecule <smiles>CCOC(=O)C1(CCC=CC1NC)C2=CC=CC=C2</smiles> is an amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and methylamino groups, respectively. It is a secondary amino compound, an ethyl ester and a beta-amino acid ester.


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


The molecule <smiles>C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)O)C(=O)CC(C(=O)O)N</smiles> is an ommochrome that consists of a pyrido[3,2-a]phenoxazine ring system bearing hydroxy, carboxy, oxo and 3-amino-3-carboxypropanoyl substituents at positions 1, 3, 5 and 11 respectively. The parent of the class of xanthommatins. It is a conjugate acid of a xanthommatin(1-).


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O[C@H]3C(O)O[C@@H](C)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O[C@H]3C(O)O[C@@H](C)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising the unique bacterial sugar anthrose at the non-reducing end and three L-rhamnopyranose units joined by sequential (1->3)-, (1->3)- and (1->2)-linkages. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](C3=CC(=C(C=C3)O)OC)O)OC)C4=CC(=O)C5=C(C=C(C=C5O4)O)O</smiles> is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 9'' has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a monosaccharide derivative and a polyphenol. It derives from a (-)-(7R,8S)-guaiacylglycerol and a 3',5'-di-O-methyltricetin.


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


The molecule <smiles>CC1=C[C@@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C</smiles> is a sesquiterpene that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene which is substituted at positions 1, 4 and 7 respetively by isopropyl, methylene and methyl groups (the 1S,4aS,8aR-diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a member of octahydronaphthalenes.


The molecule <smiles>CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1</smiles> <smiles>CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1</smiles> is A multi-functionalised hexoside consisiting of 2-(N-benzyloxycarbonylamino)ethyl-4,6-dideoxy-alpha-D-glucoside having methyl, benzoyl and azido groups at positions 2, 3 and 4 respectively. Its functional parent is D-galactopyranose . It is also related to or classified as azide  . It is also related to or classified as hexoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used in one variant of Masson's trichrome to stain collagen yellow in contrast to the red muscle, but is not in common used. It has a role as a histological dye. It contains a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid.


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O)C</smiles> is a dihydroxyflavone that is chrysin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.


The molecule <smiles>CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OC(=O)c1ccccc1</smiles> <smiles>CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OC(=O)c1ccccc1</smiles> is A doubly-protected aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having a methyl substituent at C-2, a 3-hydroxy-3-methylbutanamide group at C-4, a benzoyl protecting group at C-3 and a benzyloxycarbonyl (Z)-protected aminoethyl group at C-1. Its functional parent is D-galactopyranose . It is also related to or classified as aminoglycoside .


The molecule <smiles>[123Sb]</smiles> <smiles>[123Sb]</smiles> is the stable isotope of antimony with relative atomic mass 122.904216, 42.8 atom percent natural abundance and nuclear spin 7/2. It is also related to or classified as antimony(0)  . It is also related to or classified as antimony atom  .


The molecule <smiles>CC1(C2CCC1(C(C2)O)C)C</smiles> is a bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has a role as a volatile oil component and a metabolite.


The molecule <smiles>CNCCCC(=O)c1ccc(O)nc1</smiles> <smiles>CNCCCC(=O)c1ccc(O)nc1</smiles> is the 6-hydroxy derivative of pseudooxynicotine. Its functional parent is pseudooxynicotine . It is also related to or classified as monohydroxypyridine , secondary amino compound , aromatic ketone .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C</smiles> is an aminotrisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl and alpha-L-fucopyranosyl residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpNAc.


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCNC(=O)OCc1ccccc1</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCNC(=O)OCc1ccccc1</smiles> is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having benzyloxycarbonyl (Z)-protected aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. It is also related to or classified as carbamate ester , aminoglycoside .


The molecule <smiles>C([C@H](C(=O)[O-])N)[NH3+]</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-D-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 3-amino-D-alanine.


The molecule <smiles>COC1=C(C(=C(C=C1C2=CC=C(C=C2)O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a para-terphenyl that is 6'-O-desmethylterphenyllin substituted by a hydroxy group at position 3. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of benzenediols and a member of guaiacols. It derives from a terphenyllin.


The molecule <smiles>[127I]</smiles> <smiles>[127I]</smiles> is the stable isotope of iodine with relative atomic mass 126.904468, 100 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as iodine atom  .


The molecule <smiles>OC(COP(O)(O)=O)C(O)c1c[nH]c2ccccc12</smiles> <smiles>OC(COP(O)(O)=O)C(O)c1c[nH]c2ccccc12</smiles> is 1-C-(indol-3-yl)glycerol 3-phosphate. Its functional parent is glycerol . It is a conjugate acid of 1-C-(indol-3-yl)glycerol 3-phosphate(2-) . It is also related to or classified as sn-glycerol 3-phosphates .


The molecule <smiles>C/C=C\\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC1=O)[O-])C)CO</smiles> is a pyrrolizine alkaloid that is erucifoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a primary alcohol, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from an erucifoline.


The molecule <smiles>N[C@@H](CCCCNC(=O)C(F)(F)F)C(O)=O</smiles> <smiles>N[C@@H](CCCCNC(=O)C(F)(F)F)C(O)=O</smiles> is an N(6)-acyl-L-lysine where the N(6)-acyl group is trifluoroacetyl. It is also related to or classified as secondary carboxamide  .  It is also related to or classified as N(6)-acyl-L-lysine  . It is also related to or classified as trifluoroacetamide .


The molecule <smiles>CC(CO)(C1=CC=CC=C1)O</smiles> is a glycol that is cumene carrying two hydroxy substituents at positions 1 and 2 It is a glycol and a member of benzenes. It derives from a hydride of a cumene.


The molecule <smiles>C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(C4)OS(=O)(=O)[O-])C)C)OS(=O)(=O)[O-]</smiles> is a 5alpha-pregnane-3,20beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3,20beta-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3,20beta-diol disulfate.


The molecule <smiles>C=1[C@H]([C@H](OC([C@@H]([C@H]([C@H](C[C@H](C(C1)=O)C)C)OC2O[C@@H](C[C@@H]([C@H]2O)N(C)C)C)C)=O)C(C)=O)C</smiles> <smiles>C=1[C@H]([C@H](OC([C@@H]([C@H]([C@H](C[C@H](C(C1)=O)C)C)OC2O[C@@H](C[C@@H]([C@H]2O)N(C)C)C)C)=O)C(C)=O)C</smiles> is A macrolide that is 10-deoxymethymycin with the ethyl group at position 12 replaced with an acetonyl group. It is a natural product synthesized by Streptomyces sp. AM4900 with weak cytotoxicity against SKOV-3 and Jurkat cells. It has the role of antineoplastic agent . It has the role of bacterial metabolite . Its functional parent is 10-deoxymethymycin . It is also related to or classified as macrolide  . It is also related to or classified as enone  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO</smiles> is laricitrin 3-glucoside. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C.Cl</smiles> is the hydrochloride salt of dipivefrin. It is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has a role as an adrenergic agonist, a sympathomimetic agent and an antiglaucoma drug. It contains a dipivefrin(1+).


The molecule <smiles>NC(CCCCNCC(N)=O)C(O)=O</smiles> <smiles>NC(CCCCNCC(N)=O)C(O)=O</smiles> is A lysine derivative in which the N(epsilon) of the amino acid carries a carbamoylmethyl group. It is also related to or classified as lysine derivative , non-proteinogenic alpha-amino acid .


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)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(=O)(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 having an L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a (heptosyl)2-(KDO)2-lipid A(6-).


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=C(C(=O)O)N</smiles> is a 2,3-dehydroamino acid that is alanine which has been dehydrogenated to introduce a double bond between positions 2 and 3. It has a role as an alkylating agent, a human metabolite and a mouse metabolite. It is an enamine, an alpha,beta-unsaturated monocarboxylic acid, a non-proteinogenic alpha-amino acid and a 2,3-dehydroamino acid. It is a conjugate acid of a 2-aminoacrylate. It is a tautomer of a 2-ammonioprop-2-enoate, a 2-iminopropionic acid and a 2-iminiopropionate.


The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=O)/C)/C)/C=C/C=C(/C=O)\\C</smiles> is an apo carotenoid diterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8- and 8'-positions. It is an enal, a dialdehyde and an apo carotenoid diterpenoid.


The molecule <smiles>CC(=O)CNCCCCC(N)C(O)=O</smiles> <smiles>CC(=O)CNCCCCC(N)C(O)=O</smiles> is A lysine derivative in which the N(epsilon) of the amino acid carries an acetonyl group. It is also related to or classified as lysine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>O.O.O.O.O.[V+2]=O.S(=O)(=O)([O-])[O-]</smiles> <smiles>O.O.O.O.O.[V+2]=O.S(=O)(=O)([O-])[O-]</smiles> is A vanadyl sulfate hydrate containing five water molecules. It is also related to or classified as vanadyl sulfate hydrate .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine in which the acyl group is specified as heptadecanoyl. It has a role as a rat metabolite, a human metabolite and a biomarker. It derives from a heptadecanoic acid.


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


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


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCN</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCN</smiles> is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. Its functional parent is D-galactopyranose . It is also related to or classified as aminoglycoside .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])[O-])/C)/C)C</smiles> is an organophosphate oxoanion that is the dianion obtained by removal of the two protons from the monophosphate group of (2E,6E)-farnesyl monophosphate. Major species at pH 7.3. It is a conjugate base of a (2E,6E)-farnesyl monophosphate.


The molecule <smiles>CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC</smiles> is a 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough. It has a role as a NMDA receptor antagonist, a neurotoxin, a xenobiotic, an environmental contaminant, an antitussive, a prodrug and a oneirogen. It derives from a dextrorphan. It is an enantiomer of a levomethorphan.


The molecule <smiles>OC(=O)CNCCCCC(NC(=O)CNC(=O)c1ccccc1)C(O)=O</smiles> <smiles>OC(=O)CNCCCCC(NC(=O)CNC(=O)c1ccccc1)C(O)=O</smiles> is A lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with hippuric acid. It is also related to or classified as lysine derivative .


The molecule <smiles>C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)N.[Cl-].Cl</smiles> <smiles>C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)N.[Cl-].Cl</smiles> is A hydrochloride obtained by combining thiamine chloride with one molar equivalent of hydrochloric acid. It has the role of insect repellent . It is also related to or classified as vitamin B1 , hydrochloride .


The molecule <smiles>C=CC1=CC=CC=C1</smiles> is a vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species. It has a role as a mutagen, a plant metabolite and a mouse metabolite. It is a vinylarene, an acyclic olefin, a volatile organic compound and a member of styrenes.


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is an inositol having myo- configuration substituted at position 1 by a phosphate group. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 1-phosphate(2-) . It is also related to or classified as myo-inositol monophosphate .


The molecule <smiles>CC1=C(C2=C(C=C1)[C@@](C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OO[C@@]4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)C(=O)O)C)C)O</smiles> is a disaccharide derivative that is adxanthromycin A in which the galactosyl moiety has an additional alpha-D-galactosyl residue attached at position 4. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic peroxide, a member of anthracenes, a dicarboxylic acid, a member of phenols, a glycoside and a disaccharide derivative.


The molecule <smiles>O.CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC</smiles> <smiles>O.CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC</smiles> is A hydrate that is the monohydrate form of tacrolimus. It has the role of immunosuppressive agent . It is also related to or classified as hydrate .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](C(=O)O)N</smiles> is a 2-acyl-sn-glycero-3-phosphoserine in which the 2-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-).


The molecule <smiles>[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O</smiles> <smiles>[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O</smiles> is fura-2 dye. It has the role of fluorochrome . It is also related to or classified as 1,3-oxazoles , organic potassium salt .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(C(=C(C(=C3O2)CC=C(C)C)O)CC=C(C)C)O)O)O)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a tetrahydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylglycerol in which the phosphatidyl acyl groups are both stearoyl. It is also related to or classified as phosphatidylglycerol  .


The molecule <smiles>[121Sb]</smiles> is the stable isotope of antimony with relative atomic mass 120.903818, 57.2 atom percent natural abundance and nuclear spin 5/2. It is an antimony(0) and an antimony atom.


The molecule <smiles>N1(C(C(=O)C=2C1=CC=C(F)C2)=O)CC=3SC=4C=CC=CC4C3</smiles> <smiles>N1(C(C(=O)C=2C1=CC=C(F)C2)=O)CC=3SC=4C=CC=CC4C3</smiles> is 1-Benzo[b]thiophen-2-ylmethyl-5-fluoro-1H-indole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>CCCCC1=CC=C(S1)N2C(=O)C3=C(N2)C4=CC=CC=C4N=C3</smiles> is a pyrazoloquinoline that is 2,5-dihydropyrazolo[4,3-c]quinolin-3-one which is substituted at position 2 by a 5-butyl-2-thienyl group. It is a pyrazoloquinoline and a member of thiophenes.


The molecule <smiles>O=c1c2ccccc2[nH]c2ccccc12</smiles> <smiles>O=c1c2ccccc2[nH]c2ccccc12</smiles> is A member of the class of  acridines that is 9,10-dihydroacridine substituted by an oxo group at position 9. It is also related to or classified as acridines , cyclic ketone .


The molecule <smiles>[Na+].[Na+].[Na+].Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[Na+].Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is pyranine. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)CC5=CC=CC=C5</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoic acid with the amino group of 1,3-thiazol-5-ylmethyl [(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate. Acts as a pharmacoenhancer in treatment of HIV-1 by inhibiting P450 enzymes that metabolise other medications.. It has a role as a P450 inhibitor. It is a member of 1,3-thiazoles, a member of morpholines, a member of ureas, a carbamate ester and a monocarboxylic acid amide.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A dimeric branched amino tetrasaccharide consisting of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine, having a further 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is a conjugate acid of 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-) . It is also related to or classified as oligosaccharide sulfate , amino tetrasaccharide .


The molecule <smiles>C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O)O</smiles> is a carbobicyclic compound that is ML-236C substituted by a hydroxy group at position 8S. It is a fungal metabolite isolated from Penicillium citrinum and exhibits anticholesteremic activity. It has a role as a fungal metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, an antilipemic drug, an antiatherosclerotic agent, an anticholesteremic drug and an antimicrobial agent. It is a carbobicyclic compound, a member of 2-pyranones, a member of hexahydronaphthalenes, a secondary alcohol and a polyketide. It derives from a ML-236C.


The molecule <smiles>S(C=1N(C=2C(N1)=CC=3OCCOC3C2)C(=O)C4=CC=C(OC)C=C4)C</smiles> <smiles>S(C=1N(C=2C(N1)=CC=3OCCOC3C2)C(=O)C4=CC=C(OC)C=C4)C</smiles> is (4-Methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone. It has the role of anticoronaviral agent . It is also related to or classified as benzodioxine .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O)O)O</smiles> is an amino trisaccharide that consists of 6-sulfated N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.


The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glucosyl hydroxycinnamic acid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-sinapic acid with the anomeric hydroxy group of beta-D-glucose. It has the role of plant metabolite . Its functional parent is trans-sinapic acid . Its functional parent is beta-D-glucose . It is also related to or classified as glucosyl hydroxycinnamic acid , cinnamate ester , dimethoxybenzene , monosaccharide derivative .


The molecule <smiles>C(=O)(N)N.[NH4+].[NH4+].[O-]S(=O)(=O)[O-]</smiles> is a mixture obtained by combining ammonium sulfate and urea. It has a role as a fertilizer. It contains an ammonium sulfate and a urea.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A doubly-charged organosulfate oxoanion arising from deprotonation of the sulfate OH groups of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>C(C(=O)C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O</smiles> is the tricarboxylate anion of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate.


The molecule <smiles>OC(C(O)=O)C(=O)CCC(O)=O</smiles> <smiles>OC(C(O)=O)C(=O)CCC(O)=O</smiles> is an oxo dicarboxylic acid comprising adipic acid having the oxo group at the 3-position as well as a hydroxy substituent at the 2-position. Its functional parent is adipic acid . It is a conjugate acid of 2-hydroxy-3-oxoadipate(2-) .  It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as dicarboxylic fatty acid , oxo dicarboxylic acid .


The molecule <smiles>C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)F</smiles> is a 2-fluorophenylalanine that has L-configuration. It is a 2-fluorophenylalanine and a L-phenylalanine derivative. It is an enantiomer of a 2-fluoro-D-phenylalanine.


The molecule <smiles>[Na+].[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[Na+].[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic sodium salt comprising the disodium salt of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine. It is also related to or classified as organic sodium salt .


The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)[O-])C</smiles> is a thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is a conjugate base of an amoxicilloic acid.


The molecule <smiles>[C@H]1(C(=O)N([C@H](C(=O)N[C@@H](C(C)C)C(=O)N([C@H](C(N[C@H](C(N[C@@H](C(N(C)[C@H](C(=O)N([C@H](C(N([C@@H](C(C)C)C(N(C)[C@](C(N[C@H](C(N1C)=O)CC)=O)([C@@H]([C@H](C)C/C=C/C)O)[H])=O)C)=O)CC(C)C)C)CC(C)C)=O)C)=O)C)=O)CC(C)C)C)C(C)C)CC)C</smiles> <smiles>[C@H]1(C(=O)N([C@H](C(=O)N[C@@H](C(C)C)C(=O)N([C@H](C(N[C@H](C(N[C@@H](C(N(C)[C@H](C(=O)N([C@H](C(N([C@@H](C(C)C)C(N(C)[C@](C(N[C@H](C(N1C)=O)CC)=O)([C@@H]([C@H](C)C/C=C/C)O)[H])=O)C)=O)CC(C)C)C)CC(C)C)=O)C)=O)C)=O)CC(C)C)C)C(C)C)CC)C</smiles> is Alisporivir. It has the role of anticoronaviral agent . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO</smiles> is syringetin 3-glucoside. It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dimethoxyflavone , trihydroxyflavone , monosaccharide derivative .


The molecule <smiles>C[C@H]1CCC[C@]2([C@@]13[C@@H](O3)[C@H]4[C@@H](C2)OC(=O)C4=C)C</smiles> is a sesquiterpene lactone that is the 5alpha-epoxy derivative of alantolactone. Isolated from the root extracts of Inula helenium, it exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a naphthofuran, a sesquiterpene lactone and an epoxide. It derives from an alantolactone.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having 6-O-sulfo-beta-D-glucopyranosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is a conjugate acid of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine . It is also related to or classified as oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>CC1=C(N2C=CC=CC2=C1OC)C(=O)C3=CC(=C(C=C3)N)C(=O)[O-].[Na+]</smiles> is an organic sodium salt having 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate as the counterion. It has a role as an antineoplastic agent and a fibroblast growth factor receptor antagonist. It contains a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)C(=O)[O-])O</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-(E)-O-feruloyl-D-galactaric acid. It is a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a 2-(E)-O-feruloyl-D-galactaric acid.


The molecule <smiles>CC(C)C=C</smiles> <smiles>CC(C)C=C</smiles> is an alkene that is but-1-ene carrying a methyl substituent at position 3. It is also related to or classified as alkene  .


The molecule <smiles>CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@H]1[C@H](C=CC(=O)O1)C</smiles> is a leptomycin having a (2E,10E,12E,16Z,18E)-double bond configuration as well as an ethyl substituent at position 17. It has a role as an antifungal agent and a bacterial metabolite. It is a leptomycin and a hydroxy polyunsaturated fatty acid. It derives from a tetracosanoic acid.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organosulfate oxoanion that is the conjugate base of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine, arising from deprotonation of the sulfate OH group. It is also related to or classified as organosulfate oxoanion  .


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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)O)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O)O</smiles> is a branched ten-membered glucosamine oligosaccharide consisting of two fucose, three glucosamine, one glucose (at the reducing end) and four galactose units, linked as shown.


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@H]2[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@H]2[C@@H]1O</smiles> is A  myo-inositol cyclic phosphate that is the 1,2-cyclic phosphate derivative of 1D-myo-inositol. It has the role of epitope . Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 1,2-cyclic phosphate(1-) . It is also related to or classified as myo-inositol cyclic phosphate .


The molecule <smiles>C[C@H]1[C@@H]2[C@H](N(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O)C</smiles> is trianion of 5,10-methylenetetrahydromethanopterin arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,10-methylenetetrahydromethanopterin.


The molecule <smiles>C(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of glycine, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite. It is a conjugate base of a glycine.


The molecule <smiles>[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic sodium salt comprising the monosodium salt of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine. It is also related to or classified as organic sodium salt .


The molecule <smiles>C(C[NH+](CCO)CCO)O</smiles> <smiles>C(C[NH+](CCO)CCO)O</smiles> is an organic cation obtained by protonation of the tertiary amino group of triethanolamine. It has the role of buffer . It is a conjugate acid of triethanolamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(C)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisovaleric acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a hydroxybutanoyl-CoA and a methylbutanoyl-CoA. It derives from a butyryl-CoA and a 3-hydroxyisovaleric acid. It is a conjugate acid of a 3-hydroxyisovaleryl-CoA(4-).


The molecule <smiles>CSCCC[C@@H](C(=O)[O-])NO</smiles> is an N-hydroxy-alpha-amino-acid anion obtained by deprotonation of the carboxy group of any N-hydroxy-L-polyhomomethionine; major species at pH 7.3. It is a conjugate base of a N-hydroxy-L-polyhomomethionine.


The molecule <smiles>C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O</smiles> is the (-)-enantiomer of quinic acid. It is a conjugate acid of a (-)-quinate. It is an enantiomer of a (+)-quinic acid.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 6-O-sulfo-beta-D-glucosyl residue attached at the 3-position. It is a conjugate acid of 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose . It is also related to or classified as amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N</smiles> is 7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is used to treat hypertension and edema. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.


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


The molecule <smiles>[H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCC)COP(O)(=O)OCC[N+](C)(C)C</smiles> <smiles>[H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCC)COP(O)(=O)OCC[N+](C)(C)C</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine having caproyl and 5-oxovaleryl groups at the 1- and 2-positions respectively. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+)  .


The molecule <smiles>Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is A pyrene compound having a hydroxy substituent at the 8-position and sulfonate groups in the 1-, 3- and 6-positions. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CCCCCCC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of 2-aminooctanoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 2-aminooctanoic acid.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organosulfate oxoanion that is the conjugate base of 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose, arising from deprotonation of the sulfate OH group. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]</smiles> is a sulfonamide that is benzenesulfonamide substituted at positions 3 and 5 by nitro groups and at position 4 by a dipropylamino group. It has a role as a herbicide, an agrochemical and an antimitotic. It is a sulfonamide, a C-nitro compound, an aromatic amine and a tertiary amino compound.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C(/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that is arachidonic acid carrying a hydroxy substituent at position 10. It has a role as a human xenobiotic metabolite and a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 10-HETE(1-).


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)CC(=O)N=[N+]=[N-]</smiles> is an azide carrying a (3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. It is an azide, a member of 2-nitrophenols and a member of bromobenzenes. It derives from a phenylacetic acid.


The molecule <smiles>[Cl-].C[N+](C)(C)CCOP(O)(O)=O</smiles> <smiles>[Cl-].C[N+](C)(C)CCOP(O)(O)=O</smiles> is an organic chloride salt comprising a choline phosphate cation and chloride anion. It is also related to or classified as organic chloride salt .


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)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 lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-lipid IVA(6-).


The molecule <smiles>CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]</smiles> is a third-generation cephalosporin antibiotic bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and a drug allergen. It is a cephalosporin and an oxime O-ether. It is a conjugate acid of a ceftazidime(1-).


The molecule <smiles>C1=CC=C(C=C1)/C=C\\2/C(=O)C3=C(O2)C4=C(C=C3)OC=C4</smiles> is a member of the class of aurones that is aurone with a furan ring fused across positions C-6, and -7. It has a role as a metabolite. It is a member of aurones and a cyclic ketone. It derives from an aurone.


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


The molecule <smiles>CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C</smiles> is a triazine in which a 1,6-dihydro-1,3,5-triazine ring is substituted at N-1 by a 4-chlorophenyl group, at C-2 and -4 by amino groups and at C-6 by gem-dimethyl groups. A dihydrofolate reductase inhibitor, it is a metabolite of the antimalarial drug proguanil. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antiinfective agent, an antiparasitic agent, an antimalarial, an antiprotozoal drug and an antifolate.


The molecule <smiles>[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic sodium salt comprising the monosodium salt of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine. It is also related to or classified as organic sodium salt .


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


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the dprotonation of the carboxy group of 4-(2,4-dichlorophenoxy)butanoic acid (2,4-DB). The major species at pH 7.3. It has a role as an agrochemical, a herbicide and a synthetic auxin. It is a conjugate base of a 2,4-DB.


The molecule <smiles>CC(C)C(=O)\C=C/C(/C([O-])=O)=C(/O)C([O-])=O</smiles> <smiles>CC(C)C(=O)\C=C/C(/C([O-])=O)=C(/O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy groups of 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoic acid; major species at pH 7.3. Its functional parent is octa-2,4-dienoate . It is also related to or classified as dicarboxylic acid dianion  .


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


The molecule <smiles>C1=CN=CC=N1</smiles> is a diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has a role as a Daphnia magna metabolite. It is a member of pyrazines and a diazine.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position of the glucosamine. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a cholestanoid that is 5beta-cholestan-26-al substituted by hydroxy groups at positions 3, 7 and 12 respectively. It has a role as a human metabolite. It is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-oxo steroid, a cholestanoid and a steroid aldehyde. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4N)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4N)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-aminobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is anthranilate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , organophosphate oxoanion .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an alpha-D-galactoside having a 1D-myo-inositol substituent at the anomeric position. It has the role of mouse metabolite . It has the role of plant metabolite . Its functional parent is myo-inositol . It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)NC(=O)C)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>Nc1nc2[nH]cc(C([O-])=O)c2c(=O)[nH]1</smiles> <smiles>Nc1nc2[nH]cc(C([O-])=O)c2c(=O)[nH]1</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of 7-carboxy-7-deazaguanine. The major form of 7-carboxy-7-deazaguanine at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexenoic acid. It has a role as a human metabolite. It is a 2-enoyl-CoA, a methyl-branched fatty acyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a 2-methylhexenoyl-CoA(4-).


The molecule <smiles>CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C</smiles> is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid isolated from Penicillium and Aspergillus species. It has a role as a mycotoxin, a potassium channel blocker, a GABA modulator, an Aspergillus metabolite and a Penicillium metabolite. It is an indole alkaloid, a diol, an aromatic ether, an organic peroxide and an organic heterohexacyclic compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[39K]</smiles> <smiles>[39K]</smiles> is the stable isotope of potassium with relative atomic mass 38.963707, 93.3 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as potassium atom  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z)-octadecatrienoic acid. It is a trans-2-enoyl-CoA and an octadecatrienoyl-CoA. It is a conjugate acid of a (2E,9Z,12Z)-octadecatrienoyl-CoA(4-).


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having eight prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>ClCC(=O)N1N=C(CC1C=2OC=CC2)C=3OC(=CC3)C</smiles> <smiles>ClCC(=O)N1N=C(CC1C=2OC=CC2)C=3OC(=CC3)C</smiles> is 2-Chloro-1-[5-(furan-2-yl)-3-(5-methylfuran-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one. It has the role of anticoronaviral agent . It is also related to or classified as pyrazolidines .


The molecule <smiles>[O-][N+]=1N(C(=C2C1C=CC=C2)C(=O)C3=CC=C(C=C3)C)CCC(=O)N</smiles> <smiles>[O-][N+]=1N(C(=C2C1C=CC=C2)C(=O)C3=CC=C(C=C3)C)CCC(=O)N</smiles> is 2-(3-Amino-3-oxopropyl)-3-(4-methylbenzoyl)-2H-indazole 1-oxide. It has the role of anticoronaviral agent . It is also related to or classified as benzoylpyrazole  .


The molecule <smiles>[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O</smiles> <smiles>[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O</smiles> is the anionic form of fura-2 dye. It has the role of fluorochrome . It is also related to or classified as pentacarboxylic acid anion , 1,3-oxazoles .


The molecule <smiles>C1=CC=C(C=C1)[C@H](C(=O)O)NC(=O)N</smiles> is a member of the class of ureas that is N-carbamoylglycine in which the pro-R hydrogen has been replaced by a phenyl group. It is a member of ureas and a monocarboxylic acid. It derives from a D-alpha-phenylglycine and a N-carbamoylglycine. It is a conjugate acid of a N-carbamoyl-D-phenylglycine(1-).


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having beta-D-glucuronosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(CCCC(=O)[O-])O)O</smiles> is pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-hydroxypimeloyl-CoA.


The molecule <smiles>O1C(C(=O)N(C(C=2C=NC=CC2)C(=O)NC3CCCC3)C4=CC=C(C=C4)C(C)C)=CC=C1</smiles> <smiles>O1C(C(=O)N(C(C=2C=NC=CC2)C(=O)NC3CCCC3)C4=CC=C(C=C4)C(C)C)=CC=C1</smiles> is N-[2-(Cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-ylphenyl)furan-2-carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as furans , aromatic amide .


The molecule <smiles>CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N=O</smiles> is a sulfonamide compound having a 4-nitrosophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a member of isoxazoles, a sulfonamide and a nitroso compound. It derives from a sulfamethoxazole and a sulfanilamide.


The molecule <smiles>Nc1nc2NCC(Nc2c(=O)[nH]1)C([O-])=O</smiles> <smiles>Nc1nc2NCC(Nc2c(=O)[nH]1)C([O-])=O</smiles> is the monocarboxylic acid anion obtained via deprotonation of the carboxy group of 5,6,7,8-tetrahydropterin-6-carboxylic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by 4-chlorobenzenesulfonyl group and a hydrogen attached to the other nitrogen is substituted by propyl group. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of monochlorobenzenes.


The molecule <smiles>CC1=C(C(=C2C(=C1OC)C[C@H]3C[C@H](OC3(O2)C4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7)C(=O)CC(C)C)O</smiles> is an organic heterotricyclic compound found in Hypericum chinense. It has a role as a plant metabolite. It is a member of benzodioxoles, an organic heterotricyclic compound, a member of phenols, a monomethoxybenzene and an aromatic ketone.


The molecule <smiles>O=C(N(C(C=1N(C=CC1)C)C(=O)NC(CC)(C)C)C2=CC=C(NC(=O)C)C=C2)CN3N=NC=4C3=CC=CC4</smiles> <smiles>O=C(N(C(C=1N(C=CC1)C)C(=O)NC(CC)(C)C)C2=CC=C(NC(=O)C)C=C2)CN3N=NC=4C3=CC=CC4</smiles> is CID 3198732. It has the role of anticoronaviral agent . It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>CCC(C)CCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C)/C)O)O)O</smiles> is a xanthophyll that is beta-D-glucopyranose in which the hydroxy groups at positions 1 and 6 have been acylated by an all-trans-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoyl group and a 12-methyltetradecanoyl group, respectively. Staphyloxanthin is responsible for the characteristic yellow-golden colour which gives the bacterium Staphylococcus aureus its name. It has a role as an antioxidant, a biological pigment, a virulence factor and a metabolite. It is a xanthophyll, a D-aldohexose derivative, a triol, a fatty acid ester and an apo carotenoid triterpenoid. It derives from a beta-D-glucose and a 12-methyltetradecanoic acid.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a methoxyisoflavone. It derives from a glycitin.


The molecule <smiles>CCCCCC(=O)CC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O</smiles> is a C20 hydroxy fatty acid obtained by formal hydrogenation across the 13,-14-double bond of 15-oxolipoxin A4. It has a role as a human metabolite. It is an oxo fatty acid, a long-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 13,14-dihydro-15-oxolipoxin A4(1-).


The molecule <smiles>CC[C@]1(CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)O</smiles> is any C21-steroid carrying a hydroxy substituent at the 17alpha-position. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure. It is a C21-steroid and a 17alpha-hydroxy steroid.


The molecule <smiles>OC(=O)CN1CCCN(CCN(CCCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O</smiles> <smiles>OC(=O)CN1CCCN(CCN(CCCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O</smiles> is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 8 and 11 of a fouteen-membered ring are each substituted with a carboxymethyl group. It has the role of copper chelator . It has the role of chelator . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O</smiles> is a linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]2C[C@@H]2CCCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3.


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


The molecule <smiles>C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a flavanone glycoside that is butin substituted by two beta-D-glucopyranosyl residues at positions 7 and 3' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a flavanone glycoside, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a butin.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position. It has the role of epitope . It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>CN(C)C(=NCCC[C@@H](C(=O)O)N)N</smiles> is a L-arginine derivative having two methyl groups both attached to the primary amino moiety of the guanidino group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a non-proteinogenic L-alpha-amino acid, a member of guanidines, a L-arginine derivative and a dimethylarginine. It is a conjugate base of a N(omega),N(omega)-dimethyl-L-argininium(1+).


The molecule <smiles>C[C@@H](CCC=C(C)C)CC(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of (S)-citronellic acid, arising from the deprotonation of the carboxy group. It is a monounsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (S)-citronellic acid.


The molecule <smiles>Nc1ccccc1C(=O)\C=C\C=C(\O)C(O)=O</smiles> <smiles>Nc1ccccc1C(=O)\C=C\C=C(\O)C(O)=O</smiles> is A 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid in which the two double bonds adopt E,E-configuration. It is a conjugate acid of (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate . It is also related to or classified as 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid  .


The molecule <smiles>CC(C)CC(=O)[O-]</smiles> is a branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. It has a role as a mammalian metabolite and a plant metabolite. It is a short-chain fatty acid anion, a branched-chain saturated fatty acid anion and a 3-methyl fatty acid anion. It is a conjugate base of an isovaleric acid.


The molecule <smiles>C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)CCC(=O)[O-])O</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid.


The molecule <smiles>S(S(O)(=O)=O)CCNC(=O)CCNC(=O)C(O)C(CO)(C)C</smiles> <smiles>S(S(O)(=O)=O)CCNC(=O)CCNC(=O)C(O)C(CO)(C)C</smiles> is pantetheine sulfonate. It is also related to or classified as S-alkyl thiosulfate  . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)COO</smiles> is a guaiane sesquiterpenoid that is guaia-1(10),11-diene substituted by a alpha-hydroperoxy group at position 15. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-glucuronosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide .


The molecule <smiles>COc1cc(OC)c2c(c1)oc(-c1ccccc1)c(OC)c2=O</smiles> <smiles>COc1cc(OC)c2c(c1)oc(-c1ccccc1)c(OC)c2=O</smiles> is A trimethoxyflavone that is the 3,5,7-trimethyl ether derivative of galangin. It has the role of plant metabolite . Its functional parent is galangin . It is also related to or classified as trimethoxyflavone .


The molecule <smiles>CC[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (R)-ethylmalonic acid. It derives from an ethylmalonic acid. It is a conjugate acid of a (R)-ethylmalonyl-CoA(5-).


The molecule <smiles>CC(C)S(=O)(=O)O</smiles> is an alkanesulfonic acid in which the sulfonic acid group is attached to a propan-2-yl group. It is a conjugate acid of a propane-2-sulfonate.


The molecule <smiles>C1=CC2=C(C=CN2)C=C1O</smiles> is a member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. It has a role as a human metabolite.


The molecule <smiles>CCC(C(O)=O)C1(O)CCCCC1</smiles> <smiles>CCC(C(O)=O)C1(O)CCCCC1</smiles> is A hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring. It has the role of bile therapy drug . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>C=1[C@H]([C@H](OC([C@@H]([C@H]([C@H](C[C@H](C(C1)=O)C)C)OC2O[C@@H](C[C@@H]([C@H]2O)[N+](C)(C)[O-])C)C)=O)C(C)=O)C</smiles> <smiles>C=1[C@H]([C@H](OC([C@@H]([C@H]([C@H](C[C@H](C(C1)=O)C)C)OC2O[C@@H](C[C@@H]([C@H]2O)[N+](C)(C)[O-])C)C)=O)C(C)=O)C</smiles> is A macrolide that is the N-oxide of 12-ketomethymycin. It is a natural product synthesized by Streptomyces sp. AM4900 without biological activity. It has the role of bacterial metabolite . Its functional parent is 12-ketomethymycin . It is also related to or classified as macrolide  . It is also related to or classified as zwitterion  . It is also related to or classified as N-oxide  . It is also related to or classified as enone  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyadenosine 5'-diphosphate (dADP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dADP.


The molecule <smiles>CC(C)(C)OC(=O)NC(CC1=CC2C(CC(NC2C=C1)C3=C(C=CC=C3Cl)Cl)SC4=CC=CC=C4)C(=O)OC</smiles> is a non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group at the N and a 2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a methyl ester, a carbamate ester, an organic sulfide and a non-proteinogenic amino acid derivative. It contains a phenylsulfanyl group. It derives from a tert-butanol.


The molecule <smiles>O=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1</smiles> <smiles>O=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1</smiles> is A pyridine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has the role of drug metabolite . It has the role of allergen . Its functional parent is sulfanilamide .  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines , nitroso compound .


The molecule <smiles>C(C(C=O)O)OP(=O)(O)O</smiles> is an aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms. It has a role as a human metabolite, a plant metabolite and an Escherichia coli metabolite. It is an aldotriose phosphate and an aldehyde. It derives from a glyceraldehyde. It is a conjugate acid of a glyceraldehyde 3-phosphate(2-).


The molecule <smiles>CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)CC=C(C)C)O</smiles> is a pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one bearing hydroxy substituents at positions 1 and 11 as well as a prop-1-en-2-yl group at position 2, a methyl substituent at position 5 and a 3,3-dimethylallyl group at position 8. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of phenols, a cyclic ketone and a pyranoxanthene.


The molecule <smiles>CC[C@]1(CC[C@H]2[C@H](C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C</smiles> is a carbotricyclic compound that is tetradecahydrophenanthrenewhich is substituted by an ethyl group at position 7 and by methyl groups at positions 1, 1, 4a, and 7 (the 4aR,4bS,7S,8aS,10aS isomer). It is a diterpene, a terpenoid fundamental parent and a carbotricyclic compound.


The molecule <smiles>COc1ccc2cc(ccc2c1)[C@H](C)CO</smiles> <smiles>COc1ccc2cc(ccc2c1)[C@H](C)CO</smiles> is an aromatic ether in which the substituents on oxygen are 6-[(2S)-1-hydroxypropan-2-yl]-2-naphthyl and methyl. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It is also related to or classified as aromatic ether .


The molecule <smiles>C([C@H](C(=O)C(=O)O)O)OP(=O)(O)O</smiles> is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted by a phosphonooxy group at position 4 and a hydroxy group at the 3-pro-R position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, a carboxyalkyl phosphate, an oxoalkyl phosphate, a hydroxyalkyl phosphate and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate.