The molecule <smiles>CC1=CC(=O)[C@H](CC([O-])=O)C1(C)C</smiles> <smiles>CC1=CC(=O)[C@H](CC([O-])=O)C1(C)C</smiles> is A 4-oxo monocarboxylic acid anion that is the conjugate base of [(R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate  .


The molecule <smiles>CCCCCCC\C(C)=C/C(=O)OC(C)CCCC\C=C(\C)CC(O)=O</smiles> <smiles>CCCCCCC\C(C)=C/C(=O)OC(C)CCCC\C=C(\C)CC(O)=O</smiles> is Officinoic acid B. It has the role of metabolite . It is also related to or classified as fatty acid ester  .


The molecule <smiles>CC(=O)N[C@@H](CSC(CC(=O)O)C(=O)O)C(=O)O</smiles> is an N-acetyl-L-amino acid that is L-cysteine in which the hydrogen of the thiol group has been replace by a 1,2-dicarboxyethyl group. The first metabolite in the disposal of S-(2-succino)-L-cysteine by Bacillus subtilis. It is a N-acetyl-L-amino acid, a L-cysteine derivative and a tricarboxylic acid. It is a conjugate acid of a N-acetyl-S-(2-succino)-L-cysteine(3-).


The molecule <smiles>CC(C)c1cc2[C@@H]3C[C@H]4[C@]5(C)CCC[C@]4([C@@H](OC5)O3)c2cc1O</smiles> <smiles>CC(C)c1cc2[C@@H]3C[C@H]4[C@]5(C)CCC[C@]4([C@@H](OC5)O3)c2cc1O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as bridged compound , abietane diterpenoid , cyclic ether .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage. It is also related to or classified as sialotetraosylceramide .


The molecule <smiles>CC1(C)C2CC(O)C1(C)C(=O)C2</smiles> <smiles>CC1(C)C2CC(O)C1(C)C(=O)C2</smiles> is A cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 6. Its functional parent is camphor . It is also related to or classified as bornane monoterpenoid , cyclic monoterpene ketone .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@](O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is a D-fructofuranose 1,6-bisphosphate(4-) that is the conjugate base of alpha-D-fructofuranose 1,6-bisphosphate. It is a conjugate base of an alpha-D-fructofuranose 1,6-bisphosphate.


The molecule <smiles>CCCCCC\C(C)=C/C(=O)OCC(C)CCCC(C)CC(O)=O</smiles> <smiles>CCCCCC\C(C)=C/C(=O)OCC(C)CCCC(C)CC(O)=O</smiles> is Officinoic acid A. It has the role of metabolite . It is also related to or classified as fatty acid ester  .


The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4</smiles> is a cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.


The molecule <smiles>CC(C)c1cc2C(=O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O</smiles> <smiles>CC(C)c1cc2C(=O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as cyclic terpene ketone , abietane diterpenoid , diterpene lactone , tetracyclic diterpenoid .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A polypeptide comprising the 12-amino acid sequence KATIGFEVQEE where the N-terminal lysyl (K) residue has an acetyl group at the Nalpha-position and a lipoyl group on the side-chain. A component of the inner lipoyl domain of the second enzyme of the pyruvate dehydrogenase complex (PDC-E2), to which antibodies are raised in the autoimmune disease primary biliary cirrhosis. It has the role of epitope . It is also related to or classified as polypeptide  . It is also related to or classified as N(alpha)-acetylpeptide , lipopeptide .


The molecule <smiles>Cc1ccc(C([O-])=O)c(C)c1</smiles> <smiles>Cc1ccc(C([O-])=O)c(C)c1</smiles> is A dimethylbenzoate in which the two methyl groups are located at positions 2 and 4. Its functional parent is benzoate . It is also related to or classified as dimethylbenzoate .


The molecule <smiles>S(OC1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)CO)(O)(=O)=O</smiles> <smiles>S(OC1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)CO)(O)(=O)=O</smiles> is Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)CCCCCCCCCCCC/C=C/CCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCC/C=C/CCCCCCCC</smiles> is 14E-tricosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@@H](CCCc1ccoc1)C[C@@H](O)C[C@]1(C)O[C@@H]1CCc1ccoc1</smiles> <smiles>C[C@@H](CCCc1ccoc1)C[C@@H](O)C[C@]1(C)O[C@@H]1CCc1ccoc1</smiles> is 7,8-Epoxyfurospongin-1, (rel)-. It has the role of metabolite . It is also related to or classified as aliphatic alcohol  .


The molecule <smiles>C[C@@]12CC[C@@H](C1(C)C)C[C@H]2NC(=O)CCN3C4=CC=CC=C4N=C3C5CCCCC5</smiles> is a member of the class of benzimidazoles that is the amide obtained by formal condensation of the carboxy group of 3-(2-cyclohexylbenzimidazol-1-yl)propanoic acid with the amino group of (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of benzimidazoles, a monocarboxylic acid amide and a bridged compound.


The molecule <smiles>CC(C)c1cc2[C@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O</smiles> <smiles>CC(C)c1cc2[C@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as abietane diterpenoid , diterpene lactone , tetracyclic diterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O)OC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O)OC</smiles> is A glycopeptidolipid antigen isolated from Mycobacterium peregrinum. It has the role of antigen . It is also related to or classified as glycopeptidolipid .


The molecule <smiles>Cc1ccc(C(O)=O)c(C)c1</smiles> <smiles>Cc1ccc(C(O)=O)c(C)c1</smiles> is A dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 4. It has the role of metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 2,4-dimethylbenzoate . It is also related to or classified as dimethylbenzoic acid .


The molecule <smiles>N(C(=O)CCCCCCCCCCCCCCC)[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O[C@@H]3[C@@H]([C@@H](O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O)[C@H]([C@@H](CO)O3)O)O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO</smiles> <smiles>N(C(=O)CCCCCCCCCCCCCCC)[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O[C@@H]3[C@@H]([C@@H](O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O)[C@H]([C@@H](CO)O3)O)O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO</smiles> is an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as hexadecanoyl. It is also related to or classified as N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide  .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])C(=O)C=C5C=CCC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])C(=O)C=C5C=CCC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C</smiles> is Kibalaurifenone. It has the role of metabolite . It is also related to or classified as steroid lactone .


The molecule <smiles>C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O</smiles> is a member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a 6-fluorochroman-2-yl group. It is an organofluorine compound, a secondary amino compound, a secondary alcohol, a diol and a member of chromanes.


The molecule <smiles>CC(C)c1cc2[C@@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O</smiles> <smiles>CC(C)c1cc2[C@@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O</smiles> is an  abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as abietane diterpenoid , diterpene lactone , tetracyclic diterpenoid .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=S</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=S</smiles> is A thiouridine in which the oxygen replaced by sulfur is that at C-2. It is also related to or classified as thiouridine , nucleoside analogue .


The molecule <smiles>NC(CC1CCC(O)C=C1)C(O)=O</smiles> <smiles>NC(CC1CCC(O)C=C1)C(O)=O</smiles> is an alpha-amino acid that is alanine substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group. It is also related to or classified as secondary alcohol  . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>CP(=O)([O-])OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a C-nitro compound that is a phosphonate transition state analogue with affinity for catalytic antibody (esterase) CNJ206. It has a role as an epitope. It is a C-nitro compound and an organophosphonate oxoanion.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])C=CC5=C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)N(C)C(C)=O</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])C=CC5=C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)N(C)C(C)=O</smiles> is Kibalaurifoline. It has the role of metabolite . It is also related to or classified as steroid  .


The molecule <smiles>[65Zn]</smiles> is a zinc atom in which the nucleus contains 35 neutrons. It has a half-life of 244 days, decaying by emission of a positron (beta(+) decay), and is the most abundant and stable of the 25 known radioisotopes of zinc.


The molecule <smiles>CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)c2cc1O</smiles> <smiles>CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)c2cc1O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as abietane diterpenoid , diterpene lactone , tetracyclic diterpenoid .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is an arabinotetraose in which the four arabinofuranose residues are in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end). Corresponds to part of the lipoarabinomannam from Mycobacterium leprae and M. tuberculosis. It has the role of epitope . It is also related to or classified as arabinotetraose  .


The molecule <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)OC(C(OCCCC)=O)C)C(F)(F)F</smiles> <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)OC(C(OCCCC)=O)C)C(F)(F)F</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of butan-1-ol. Its functional parent is butan-1-ol . Its functional parent is 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid .  It is also related to or classified as carboxylic ester  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridines , aromatic ether .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O</smiles> is A 2-demethylmenaquinol having a side chain composed of seven isoprenoid units. It is also related to or classified as 2-demethylmenaquinol .


The molecule <smiles>C=1C(C2=CN=C(N2)[C@]3(N(CCC3)C([C@H](C(C)C)NC(=O)OC)=O)[H])=CC4=C(C1)N5C(=C4)C=6C=CC(=CC6O[C@H]5C=7C=CC=CC7)C=8NC(=NC8)[C@@]9(CCCN9C(=O)[C@@H](NC(=O)OC)C(C)C)[H]</smiles> <smiles>C=1C(C2=CN=C(N2)[C@]3(N(CCC3)C([C@H](C(C)C)NC(=O)OC)=O)[H])=CC4=C(C1)N5C(=C4)C=6C=CC(=CC6O[C@H]5C=7C=CC=CC7)C=8NC(=NC8)[C@@]9(CCCN9C(=O)[C@@H](NC(=O)OC)C(C)C)[H]</smiles> is A complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has the role of antiviral drug . It has the role of hepatoprotective agent . It has the role of hepatitis C virus nonstructural protein 5A inhibitor . It is also related to or classified as carbamate ester , imidazoles , ring assembly , organic heterotetracyclic compound , N-acylpyrrolidine , L-valine derivative .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-galactose 1-phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of an alpha-D-galactose 1-phosphate. It is an enantiomer of an alpha-L-galactose 1-phosphate(2-).


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC(C)=O</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC(C)=O</smiles> is N-acetylgitingensine. It has the role of metabolite . It is also related to or classified as steroid  .


The molecule <smiles>CC[C@H](CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a 18-HETE(1-) that is the conjugate base of 18(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 18(R)-HETE.


The molecule <smiles>CC(C)C1=C[C@]23O[C@H]2[C@H]2OC(=O)[C@@]4(CCCC(C)(C)[C@H]24)C3=CC1=O</smiles> <smiles>CC(C)C1=C[C@]23O[C@H]2[C@H]2OC(=O)[C@@]4(CCCC(C)(C)[C@H]24)C3=CC1=O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as epoxide  . It is also related to or classified as cyclic terpene ketone , abietane diterpenoid , diterpene lactone .


The molecule <smiles>CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC</smiles> <smiles>CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC</smiles> is Isradipine. It is also related to or classified as methyl ester  . It is also related to or classified as isopropyl ester  .  It is also related to or classified as dihydropyridine  . It is also related to or classified as benzoxadiazole .


The molecule <smiles>OCCc1ccccc1O</smiles> <smiles>OCCc1ccccc1O</smiles> is A phenol that is 2-phenylethanol in which the phenyl ring is substituted at position 2 by a hydroxy group. It has the role of metabolite . Its functional parent is 2-phenylethanol . It is also related to or classified as phenols  .


The molecule <smiles>C(C(C(=O)O)O)(C(=O)O)N</smiles> is a hydroxy-amino acid that is aspartic acid in which one of the methylene hydrogens has been replaced by a hydroxy group. It is a hydroxy-amino acid, an amino dicarboxylic acid, a C4-dicarboxylic acid and an aspartic acid derivative.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC</smiles> is N-methylgitingensine. It has the role of metabolite . It is also related to or classified as steroid  .


The molecule <smiles>C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O)O2)NC(=O)C</smiles> is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-beta-muramic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1,6-anhydro-N-acetyl-beta-muramic acid.


The molecule <smiles>CC(C)C1=C[C@@]23CC[C@@H]4[C@]5(CCC[C@]4(C)CO[C@H]5O2)C3=CC1=O</smiles> <smiles>CC(C)C1=C[C@@]23CC[C@@H]4[C@]5(CCC[C@]4(C)CO[C@H]5O2)C3=CC1=O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as bridged compound , cyclic terpene ketone , abietane diterpenoid .


The molecule <smiles>CCN(CC)CCNC(=O)c1ccc(cc1)N=O</smiles> <smiles>CCN(CC)CCNC(=O)c1ccc(cc1)N=O</smiles> is A benzamide obtained via formal condensation of 4-nitrosobenzoic acid and 2-(diethylamino)ethylamine. It is also related to or classified as benzamides , nitroso compound .


The molecule <smiles>C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1</smiles> <smiles>C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1</smiles> is A sesquarterpene that is 1,4-cyclohexadiene bearing a methyl substituent at position 1 and a 6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl group at position 4. It is also related to or classified as cyclohexadiene  . It is also related to or classified as sesquarterpene .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C</smiles> is Gitingensine. It has the role of metabolite . It is also related to or classified as steroid  .


The molecule <smiles>C(CN)CNCCSP(=O)(O)O</smiles> is an organic thiophosphate that is the S-phospho derivative of 2-[(3-aminopropyl)amino]ethanethiol. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy. It has a role as a prodrug, a radiation protective agent and an antioxidant. It is a diamine and an organic thiophosphate. It derives from a cysteamine.


The molecule <smiles>CC(C)C1=C[C@]2(O)CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)C2=CC1=O</smiles> <smiles>CC(C)C1=C[C@]2(O)CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)C2=CC1=O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite . It is also related to or classified as cyclic terpene ketone , abietane diterpenoid , diterpene lactone , tetracyclic diterpenoid .


The molecule <smiles>CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1</smiles> <smiles>CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1</smiles> is A benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine. It has the role of anti-arrhythmia drug . It is also related to or classified as acetamides , benzamides .


The molecule <smiles>C[S+](C)CC[C@@H](C(=O)O)N</smiles> is a sulfonium compound that is the conjugate acid of S-methyl-L-methioninate. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate acid of a S-methyl-L-methioninate. It is a tautomer of a S-methyl-L-methionine zwitterion.


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]1([H])[C@H](CC[C@@]3(C)C2=C)C(C)C</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]1([H])[C@H](CC[C@@]3(C)C2=C)C(C)C</smiles> is A sesquiterpene that is octahydro-1H-1,4-methanoindene bearing methyl, isopropyl and methylidene substituents at positions 4, 7 and 8 respectively (the 1R,3aS,4R,7R,7aR-isomer). It has the role of fungal metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .


The molecule <smiles>CC1=CC=C(C=C1)C(C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C</smiles> is a diastereoisomeric mixture comprising equimolar amounts of L-(R)- and L-(S)-iprovalicarb. It is a systemic fungicide, specific to oomycetes, used on potatoes and grape vines. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a diastereoisomeric mixture, a valinamide fungicide and a carbamate fungicide. It contains a L-(R)-iprovalicarb and a L-(S)-iprovalicarb.


The molecule <smiles>C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4</smiles> is an organic cation that is the conjugate acid of serpentine. It is the major species at pH 7.3. It is a conjugate acid of a serpentine.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])[C@H](O)C=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])[C@H](O)C=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC</smiles> is 7alpha-Hydroxyparavallarine. It has the role of metabolite . It is also related to or classified as steroid lactone .


The molecule <smiles>C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)[C@@H](/C(=C/C(=O)OCCCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)[C@H](C)O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.


The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\CCCCCCCCC</smiles> <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\CCCCCCCCC</smiles> is 12beta-acetoxyhuratoxin. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCN(CC)CCNC(=O)c1ccc(NO)cc1</smiles> <smiles>CCN(CC)CCNC(=O)c1ccc(NO)cc1</smiles> is A benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes. It has the role of drug metabolite . It is also related to or classified as benzamides , hydroxylamines .


The molecule <smiles>[H][C@@]12[C@@H](CC[C@]3(C)C1C(=C)CC[C@@]23[H])C(C)C</smiles> <smiles>[H][C@@]12[C@@H](CC[C@]3(C)C1C(=C)CC[C@@]23[H])C(C)C</smiles> is A sesquiterpene that is tricyclo[4.4.0.0(2,7)]decane bearing methyl, isopropyl and methylene substituents at positions 1, 8 and 3 respectively (the 1S,6S,7S,8S-diastereomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)O</smiles> is a 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7. It has a role as a human xenobiotic metabolite. It is a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.


The molecule <smiles>CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC</smiles> is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It derives from a butan-1-ol.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC</smiles> is Paravallarine. It has the role of metabolite . It is also related to or classified as steroid  .


The molecule <smiles>C[C@H]([C@@H](C(=O)[O-])NC(=O)C)O</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-threonine.


The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\C=C/CCC</smiles> <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\C=C/CCC</smiles> is kirkinine D. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCC</smiles> is A phosphatidylglycerol in which the phosphatidyl acyl groups are both lauroyl. Its functional parent is dodecanoic acid . It is also related to or classified as phosphatidylglycerol  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>[H][C@@]12C=C(C)CC[C@]1([H])C(=C)CC[C@H]2C(C)C</smiles> <smiles>[H][C@@]12C=C(C)CC[C@]1([H])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 also related to or classified as sesquiterpene  . It is also related to or classified as octahydronaphthalenes , carbobicyclic compound .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C</smiles> is 3-epi-gitingensine. It has the role of metabolite . It is also related to or classified as steroid  .


The molecule <smiles>C(CC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+])CCO</smiles> is conjugate base of 20-hydroxy-leukotriene E4. It has a role as a human metabolite. It is a conjugate base of a 20-hydroxy-leukotriene E4.


The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@](C[C@H]3C)(O4)C(C)=C</smiles> <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@](C[C@H]3C)(O4)C(C)=C</smiles> is simplexin. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidylglycerol in which the phosphatidyl acyl groups are both palmitoyl. Its functional parent is hexadecanoic acid . It is also related to or classified as phosphatidylglycerol  .


The molecule <smiles>[H][C@@]12C=C(C)CC[C@]1([H])C(C)=CC[C@H]2C(C)C</smiles> <smiles>[H][C@@]12C=C(C)CC[C@]1([H])C(C)=CC[C@H]2C(C)C</smiles> is A sesquiterpene that is 1,2,4a,5,6,8a-hexahydronaphthalene which is substituted at position 1 by an isopropyl group and at positions 4 and 7 by methyl groups (the 1S,4aS,8aR-diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is A 17beta-hydroxy steroid that is testosterone in which the 4-5 double bond has been reduced to a single bond with unspecified configuration at position 5. It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo steroid  .


The molecule <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CC[C@@H]3O</smiles> <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CC[C@@H]3O</smiles> is Steperoxide B. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>CC(CCCCCCC1C(O1)CCCCCCCC(=O)O)O</smiles> is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 17. It is an epoxy fatty acid, a hydroxyoctadecanoic acid and an (omega-1)-hydroxy fatty acid. It derives from a 9,10-epoxyoctadecanoic acid. It is a conjugate acid of a 9,10-epoxy-17-hydroxyoctadecanoate.


The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C</smiles> <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C</smiles> is Gnidiglaucin. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylglycerol in which the phosphatidyl acyl groups are both linoleoyl. It is also related to or classified as phosphatidylglycerol  .


The molecule <smiles>S(OC=1C=C2OC(C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2OC(C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> is Luteolin 7-sulfate-3'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A tetrahydroxycyclohexanone that is cyclohexanone having four hydroxy groups located at positions 2, 3, 4 and 5 (the 2S,3R,4S,5R-diastereomer). Its functional parent is scyllo-inositol . It is also related to or classified as tetrahydroxycyclohexanone .


The molecule <smiles>C1=CC2=C(C=CNC2=O)C(=C1)O</smiles> is an isoquinolinol that is isoquinoline in which the hydrogens at positions 1 and 5 are replaced by hydroxy groups. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.


The molecule <smiles>CC1(C)CCC(=O)[C@]2(C)OO[C@H]3C[C@]12CCC3=O</smiles> <smiles>CC1(C)CCC(=O)[C@]2(C)OO[C@H]3C[C@]12CCC3=O</smiles> is Talaperoxide D. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of calcidiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcidiol. It is a conjugate base of a calcidiol 3-O-(beta-D-glucuronide).


The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H]</smiles> <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H]</smiles> is Pimelotides B. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion which is obtained from all-trans-decaprenyl diphosphate by removal of the three protons from the diphosphate group. The major species at pH 7.3. It is also related to or classified as polyprenol phosphate anion , polyprenol diphosphate(3-) , all-trans-polyprenyl diphosphate(3-) .


The molecule <smiles>OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of both phosphate OH groups of salicin-6-phosphate; major species at pH 7.3. Its functional parent is beta-D-glucose 6-phosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CCC3=O</smiles> <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CCC3=O</smiles> is Talaperoxide C. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a HPETE that is (5Z,8Z,11Z,13E,15R)-icosa-5,8,11,13-tetraenoic acid with the hydroperoxy group located at position 15 (the R-enantiomer). It is a conjugate acid of a 15(R)-HPETE(1-). It is an enantiomer of a 15(S)-HPETE.


The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H]</smiles> <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H]</smiles> is Pimelotide A. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>ClC(=O)c1ccccc1Cl</smiles> <smiles>ClC(=O)c1ccccc1Cl</smiles> is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the ortho-position. Its functional parent is 2-chlorobenzoic acid . It is also related to or classified as acyl chloride , monochlorobenzenes .


The molecule <smiles>COC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)OC</smiles> <smiles>COC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)OC</smiles> is A carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione in which both hydroxyl hydrogens are substituted by methyl groups. It is also related to or classified as carotenone , carotenoid ether .


The molecule <smiles>C(CS(=O)(=O)O)C(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. It is an amino sulfonic acid, a carboxyalkanesulfonic acid and a non-proteinogenic alpha-amino acid. It derives from a homocysteine.


The molecule <smiles>CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@@]2(C)C(=O)CCC3(C)C</smiles> <smiles>CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@@]2(C)C(=O)CCC3(C)C</smiles> is Talaperoxide B. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-3,6-dideoxy-D-mannose(2-) in which the anomeric centre of the sugar component has alpha-configuration; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-alpha-D-mannose.


The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H]</smiles> <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H]</smiles> is Pimelotide D. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)OC</smiles> <smiles>COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)OC</smiles> is A carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one in which both hydroxyl hydrogens are substituted by methyl groups. It is also related to or classified as carotenone , carotenoid ether .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H](C(=O)O)N)CO)O)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a derivative of L-serine having a 3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl moiety attached to the side-chain oxygen. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine zwitterion.


The molecule <smiles>CC(NC(C(O)=O)CCSC)=O</smiles> <smiles>CC(NC(C(O)=O)CCSC)=O</smiles> is A methionine derivative that is methionine in which one of the amine hydrogens is substituted by an acetyl group. It is a conjugate acid of N-acetylmethioninate .    It is also related to or classified as methyl sulfide  . It is also related to or classified as methionine derivative , monocarboxylic acid , N-acyl-amino acid .


The molecule <smiles>CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@]2(C)C(=O)CCC3(C)C</smiles> <smiles>CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@]2(C)C(=O)CCC3(C)C</smiles> is Talaperoxide A. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)O</smiles> is a member of the class of phenols that is phenol substituted with a tert-butyl group at position 4. It has a role as an allergen.


The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H]</smiles> <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H]</smiles> is Pimelotide C. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>C=1C(=CC=C(C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)NC(=O)C</smiles> <smiles>C=1C(=CC=C(C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)NC(=O)C</smiles> is A beta-D-glucosiduronate that is the conjugate base of acetaminophen O-beta-D-glucosiduronic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as beta-D-glucosiduronate  .


The molecule <smiles>[NH3+]C(CC1CCC(O)C=C1)C([O-])=O</smiles> <smiles>[NH3+]C(CC1CCC(O)C=C1)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tetrahydrotyrosine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(CO)\C2=O)C3(C)C)[C@H]1O</smiles> <smiles>C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(CO)\C2=O)C3(C)C)[C@H]1O</smiles> is A lathyrane diterpenoid isolated from the roots of  Euphorbia micractina. It is also related to or classified as epoxide  . It is also related to or classified as cinnamate ester , lathyrane diterpenoid .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#18 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#18.


The molecule <smiles>[H][C@]12[C@@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C</smiles> <smiles>[H][C@]12[C@@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C</smiles> is wikstroelide E. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>ClC(=O)c1ccc(Cl)cc1</smiles> <smiles>ClC(=O)c1ccc(Cl)cc1</smiles> is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the para-position. Its functional parent is 4-chlorobenzoic acid . It is also related to or classified as acyl chloride , monochlorobenzenes .


The molecule <smiles>S(=O)(CC1=NC=C(C(OC)=C1CO)C)C=2NC3=C(N2)C=CC(OC)=C3</smiles> <smiles>S(=O)(CC1=NC=C(C(OC)=C1CO)C)C=2NC3=C(N2)C=CC(OC)=C3</smiles> is 3-Hydroxyomeprazole. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .


The molecule <smiles>OC1CC=C(CC(=O)C([O-])=O)C=C1</smiles> <smiles>OC1CC=C(CC(=O)C([O-])=O)C=C1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3,4-dihydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O</smiles> is an anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'. It has a role as a biological pigment and a metabolite. It derives from a delphinidin. It is a conjugate acid of a malvidin(1-).


The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1O)[C@H](O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1O)[C@H](O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent . It is also related to or classified as benzoate ester , lathyrane diterpenoid .


The molecule <smiles>CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)O)[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 5-hydroxy groups of aklanonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of an aklanonate.


The molecule <smiles>[H][C@]12[C@@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)[C@@H](OC(C)=O)[C@@]5(O4)C(C)=C</smiles> <smiles>[H][C@]12[C@@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)[C@@H](OC(C)=O)[C@@]5(O4)C(C)=C</smiles> is rel-1,2-Dihydro-5-hydroxy-9'S-methyl-6alpha,7alpha-epoxy-12beta-acetoxy-9,13,14-ortho-1alpha-decenoate-resiniferonol-10'-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>OC(=O)CCc1ccccc1C(F)(F)F</smiles> <smiles>OC(=O)CCc1ccccc1C(F)(F)F</smiles> is A monocarboxylic acid comprising propionic acid having a 2-(trifluoromethyl)phenyl group at the 3-position. Its functional parent is propionic acid . It is also related to or classified as monocarboxylic acid , (trifluoromethyl)benzenes .


The molecule <smiles>C(C(=O)C[NH3+])CC(=O)O</smiles> <smiles>C(C(=O)C[NH3+])CC(=O)O</smiles> is A primary ammonium ion obtained by protonation of the amino group of 5-aminolevulinic acid. It is a conjugate acid of 5-aminolevulinic acid . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CC1(C)[C@@H]2C[C@@H](O)[C@@]1(C)C(=O)C2</smiles> <smiles>CC1(C)[C@@H]2C[C@@H](O)[C@@]1(C)C(=O)C2</smiles> is A 6-hydroxycamphor that is (+)-camphor bearing a 6-endo-hydroxy substituent. It is also related to or classified as 6-hydroxycamphor  .


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)/C(=C/C)/C)COC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, a diterpene lactone, an acetate ester and a spiro-epoxide.


The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@H]([C@H]1O)[C@@H](O)C(=C)CC[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> <smiles>C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@H]([C@H]1O)[C@@H](O)C(=C)CC[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A lathyrane diterpenoid isolated from the roots of  Euphorbia micractina. It is also related to or classified as cinnamate ester , lathyrane diterpenoid .


The molecule <smiles>CCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC</smiles> is a 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dibutyryl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol).


The molecule <smiles>[H][C@]12[C@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)[C@@H](OC(C)=O)[C@@]5(O4)C(C)=C</smiles> <smiles>[H][C@]12[C@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)[C@@H](OC(C)=O)[C@@]5(O4)C(C)=C</smiles> is rel-1,2-Dihydro-5-hydroxy-9'R-methyl-6alpha,7alpha-epoxy-12beta-acetoxy-9,13,14-ortho-1alpha-decenoate-resiniferonol-10'-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>OC(=O)\C=C\c1cccc(c1)[N+]([O-])=O</smiles> <smiles>OC(=O)\C=C\c1cccc(c1)[N+]([O-])=O</smiles> is A C-nitro compound comprising trans-cinnamic acid having a nitro group at position 3 on the phenyl ring. Its functional parent is trans-cinnamic acid . It is also related to or classified as C-nitro compound .


The molecule <smiles>CC1(C)[C@@H]2C[C@H](O)[C@@]1(C)C(=O)C2</smiles> <smiles>CC1(C)[C@@H]2C[C@H](O)[C@@]1(C)C(=O)C2</smiles> is A 6-hydroxycamphor that is (+)-camphor bearing a 6-exo-hydroxy substituent. It is also related to or classified as 6-hydroxycamphor  .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)O)S(=O)(=O)[O-])O.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of 4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid. It forms bright red lakes with calcium and is a useful red nuclear staining lake with aluminum. It has a role as a histological dye and a fluorochrome. It contains a nuclear fast red(1-).


The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@H]([C@H]1OC(C)=C)[C@@H](OC(C)=C)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> <smiles>C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@H]([C@H]1OC(C)=C)[C@@H](OC(C)=C)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as cinnamate ester , lathyrane diterpenoid .


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)OC4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)OP(=O)(O)O)N</smiles> is an ADP-aldose. It has a role as a mouse metabolite. It derives from a D-ribofuranosyl-ADP. It is a conjugate acid of an ADP-D-ribose 2'-phosphate(4-).


The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@@]1(O)[C@H](C)C[C@]3(OC(=O)\C=C\C=C/CCCCCCCCC)[C@]([H])([C@]21[H])C3(C)C</smiles> <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@@]1(O)[C@H](C)C[C@]3(OC(=O)\C=C\C=C/CCCCCCCCC)[C@]([H])([C@]21[H])C3(C)C</smiles> is 6alpha,7alpha-Epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-tetradeca-2,4-dienoyl-1-tiglien-3-one. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>OC(=O)\C=C\c1ccc(cc1)C(F)(F)F</smiles> <smiles>OC(=O)\C=C\c1ccc(cc1)C(F)(F)F</smiles> is A member of the class of  (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the para-position. Its functional parent is trans-cinnamic acid . It is also related to or classified as cinnamic acids , (trifluoromethyl)benzenes .


The molecule <smiles>CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)OC)OC)O)C</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 5, methoxy groups at positions 3' and 4' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and a plant metabolite. It is an extended flavonoid, a dimethoxyflavanone, a monohydroxyflavanone, a pyranochromane, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones.


The molecule <smiles>CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> <smiles>CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(OCCCC)=O)C)C(F)(F)F</smiles> <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(OCCCC)=O)C)C(F)(F)F</smiles> is A butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configutation. The active enantiomer of the herbicide fluazifop-butyl, it is used as a post-emergence herbicide for the control grass weeds in various broad-leaved crops. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . Its functional parent is fluazifop-P . It is also related to or classified as butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate  .


The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1O)[C@@H](OC(C)=O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1O)[C@@H](OC(C)=O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent .  It is also related to or classified as acetate ester  . It is also related to or classified as benzoate ester , lathyrane diterpenoid .


The molecule <smiles>C/C/1=C\\CC/C(=C/[C@@H](C[C@](/C=C/[C@@H](CC1)C(C)C)(C)O)O)/C</smiles> is a cembrane diterpenoid obtained from tobacco and shown to have antitumour-promoting activity. It has a role as an antineoplastic agent.


The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@@]1(O)[C@H](C)C[C@]3(OC(=O)CCCCCCCCC)[C@]([H])([C@]21[H])C3(C)C</smiles> <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@@]1(O)[C@H](C)C[C@]3(OC(=O)CCCCCCCCC)[C@]([H])([C@]21[H])C3(C)C</smiles> is rel-6alpha,7alpha-Epoxy-5beta-hydroxy-12-deoxyphorbol-13-decanoate. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>OC(=O)\C=C\c1cccc(c1)C(F)(F)F</smiles> <smiles>OC(=O)\C=C\c1cccc(c1)C(F)(F)F</smiles> is A member of the class of   (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position. Its functional parent is trans-cinnamic acid . It is also related to or classified as cinnamic acids , styrenes , (trifluoromethyl)benzenes .


The molecule <smiles>O=C1N=C(NC=2NC=NC21)NC</smiles> <smiles>O=C1N=C(NC=2NC=NC21)NC</smiles> is A methylguanine in which the methyl group is located at the N2-position. It has the role of human metabolite . It is also related to or classified as methylguanine , secondary amino compound .


The molecule <smiles>CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> <smiles>CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> is the acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA. Major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.


The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1OC(C)=O)[C@@H](O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1OC(C)=O)[C@@H](O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent .  It is also related to or classified as acetate ester  . It is also related to or classified as benzoate ester , lathyrane diterpenoid .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a UDP-sugar having alpha-xylose as the sugar component. It is an important metabolite in the nucleotide sugar metabolism in animals, plants, fungi, and bacteria. It has a role as a fundamental metabolite. It is a conjugate acid of an UDP-alpha-D-xylose(2-).


The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is 12-O-Decanoylphorbol-13-acetate. It has the role of metabolite . It is also related to or classified as phorbol ester .


The molecule <smiles>OC(=O)\C=C\c1ccccc1C(F)(F)F</smiles> <smiles>OC(=O)\C=C\c1ccccc1C(F)(F)F</smiles> is A member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-position. Its functional parent is trans-cinnamic acid . It is also related to or classified as cinnamic acids , (trifluoromethyl)benzenes .


The molecule <smiles>[O-]Cl(=O)(=O)=O.[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC</smiles> <smiles>[O-]Cl(=O)(=O)=O.[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC</smiles> is diOC18(3) dye. It has the role of fluorochrome . It is also related to or classified as Cy3 dye  . It is also related to or classified as 1,3-benzoxazoles , organic perchlorate salt .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O</smiles> is an anionic phospholipid obtained by deprotonation of both phosphate OH groups of 3-heptaprenyl-sn-glycero-1-phosphate; major species at pH 7.3. It is also related to or classified as anionic phospholipid .


The molecule <smiles>CC(NC(C([O-])=O)CCSC)=O</smiles> <smiles>CC(NC(C([O-])=O)CCSC)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetylmethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H]O[H].[H]O[H].[H]O[H].[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O</smiles> <smiles>[H]O[H].[H]O[H].[H]O[H].[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O</smiles> is meropenem trihydrate. It has the role of antibacterial drug . It is also related to or classified as hydrate .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#20, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#20.


The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is rel-12-O-Octanoylphorbol-13-acetate. It has the role of metabolite . It is also related to or classified as phorbol ester .


The molecule <smiles>OC(=O)COCC(F)(F)F</smiles> <smiles>OC(=O)COCC(F)(F)F</smiles> is an organofluorine compound consisting of acetic acid carrying a 2-(2,2,2-trifluoroethoxy) substituent. Its functional parent is acetic acid . It is also related to or classified as organofluorine compound  .


The molecule <smiles>NC1=[NH+][C@@H](CS1)C([O-])=O</smiles> <smiles>NC1=[NH+][C@@H](CS1)C([O-])=O</smiles> is A 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has R-configuration. The major species at pH 7.3. It is also related to or classified as 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion  .


The molecule <smiles>[I-].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> <smiles>[I-].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C</smiles> is diIC18(7) dye. It has the role of fluorochrome . Its functional parent is C7-indocyanine . It is also related to or classified as organic iodide salt .


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


The molecule <smiles>C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@@H](OC(=O)\C=C\c1ccccc1)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> <smiles>C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@@H](OC(=O)\C=C\c1ccccc1)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as cinnamate ester , lathyrane diterpenoid .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is a prostaglandin Falpha that is prosta-5,13,17-trien-1-oic acid carrying three hydroxy substituents at positions 9alpha, 11alpha and 15. It is a conjugate acid of a prostaglandin F3alpha(1-).


The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CC\C=C/CCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CC\C=C/CCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is rel-12-O-(4Z)-Deca-4-enoylphorbol-13-acetate. It has the role of metabolite . It is also related to or classified as phorbol ester .


The molecule <smiles>OC(=O)CCCCCl</smiles> <smiles>OC(=O)CCCCCl</smiles> is an organochlorine compound comprising pentanoic acid with a 5-chloro substituent. It is also related to or classified as organochlorine compound  .


The molecule <smiles>O=C1O[C@@H]([C@H](C=CC=C[C@@H](O)[C@H]([C@H](O)C[C@@H](O)C[C@H](OC(=O)CC(=O)O)C[C@H]2O[C@](C[C@H]([C@H](CC[C@@H]([C@H]([C@H](C[C@H]([C@H](C=C[C@H]([C@H]1C)O)C)O)O)C)O)C)O)(O)[C@H](O)[C@H](C2)OC(=O)CC(=O)O)C)C)[C@H](C[C@H](CCC/C=C/CCCNC(=NC)N)C)C</smiles> <smiles>O=C1O[C@@H]([C@H](C=CC=C[C@@H](O)[C@H]([C@H](O)C[C@@H](O)C[C@H](OC(=O)CC(=O)O)C[C@H]2O[C@](C[C@H]([C@H](CC[C@@H]([C@H]([C@H](C[C@H]([C@H](C=C[C@H]([C@H]1C)O)C)O)O)C)O)C)O)(O)[C@H](O)[C@H](C2)OC(=O)CC(=O)O)C)C)[C@H](C[C@H](CCC/C=C/CCCNC(=NC)N)C)C</smiles> is 19-O-malonylniphimycin. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>NC1=[NH+]C(CS1)C([O-])=O</smiles> <smiles>NC1=[NH+]C(CS1)C([O-])=O</smiles> is an amino acid zwitterion obtained from 2-amino-Delta(2)-thiazoline-4-carboxylic acid by the transfer of a proton from the carboxy group to the thiazoline nitrogen. The major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(=C1C(N(N=C1C)C2=CC=C(C(=O)O)C=C2)=O)([H])C=3OC(=CC3)C4=CC(=C(C=C4[N+]([O-])=O)C)C</smiles> <smiles>C(=C1C(N(N=C1C)C2=CC=C(C(=O)O)C=C2)=O)([H])C=3OC(=CC3)C4=CC(=C(C=C4[N+]([O-])=O)C)C</smiles> is A pyrazolone that is 5-methyl-4-methylene-2-(p-carboxyphenyl)-2,4-dihydro-3H-pyrazol-3-one in which the exocyclic carbon of the methylene group is attached to a 5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl group by a single bond. C646 is a potent, cell permeable and selective competitive inhibitor of p300 and CBP (p300/CBP) histone acetyltransferases. It has the role of radiosensitizing agent . It has the role of apoptosis inducer . It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor . It is also related to or classified as benzoic acids , furans , C-nitro compound , biaryl , pyrazolone .


The molecule <smiles>C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)\C=C\c1ccccc1)[C@@H](O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> <smiles>C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)\C=C\c1ccccc1)[C@@H](O)\C(C)=C/C[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C</smiles> is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as cinnamate ester , lathyrane diterpenoid .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O</smiles> is a tetrasaccharide consisting of sucrose having an alpha-D-galactosyl-(1->6)-alpha-D-galactosyl moiety attached at the 6-position of the glucose. It has a role as a plant metabolite and a mouse metabolite. It is a raffinose family oligosaccharide and a tetrasaccharide. It derives from a sucrose and a raffinose.


The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CC\C=C/C\C=C/CC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CC\C=C/C\C=C/CC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is rel-12-O-(4Z,7Z)-Deca-4,7-dienoylphorbol-13-acetate. It has the role of metabolite . It is also related to or classified as phorbol ester .


The molecule <smiles>OC(=O)CCCCCBr</smiles> <smiles>OC(=O)CCCCCBr</smiles> is an organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position. Its functional parent is hexanoic acid . It is also related to or classified as organobromine compound  .


The molecule <smiles>CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxodecanoic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is decanoyl-CoA . Its functional parent is 3-oxodecanoic acid . It is a conjugate acid of 3-oxodecanoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .


The molecule <smiles>NC1=[NH+][C@H](CS1)C([O-])=O</smiles> <smiles>NC1=[NH+][C@H](CS1)C([O-])=O</smiles> is A 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has S-configuration. The major species at pH 7.3. It is also related to or classified as 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion  .


The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1O</smiles> <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1O</smiles> is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent . It is also related to or classified as benzoate ester , lathyrane diterpenoid .


The molecule <smiles>C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)N)N)O)S(=O)(=O)O</smiles> is a triamino-1,3,5-triazine having a polysubstituted naphthalene group attached to one of the exocyclic nitrogens. It has a role as an epitope and a dye. It is a triamino-1,3,5-triazine, an aminonaphthalenesulfonic acid and a monoazo compound.


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\C=C\[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\C=C\[C@@H](C)C(C)C</smiles> is (22E,24S)-5alpha,8alpha-epidioxy-24-methylcholesta-6,22-dien-3beta-ol. It has the role of metabolite . It is also related to or classified as ergostanoid .


The molecule <smiles>OC(=O)c1ccc(Br)cc1</smiles> <smiles>OC(=O)c1ccc(Br)cc1</smiles> is A bromobenzoic acid carrying a single bromo subsituent at the 4-position. It is also related to or classified as bromobenzoic acid .


The molecule <smiles>NC1=NC(CS1)C(O)=O</smiles> <smiles>NC1=NC(CS1)C(O)=O</smiles> is A 1,3-thiazole that is 4,5-dihydro-1,3-thiazole which is substituted at positions 2 and 4 by an amino and a carboxy group, respectively. It is also related to or classified as sulfur-containing amino acid , 1,3-thiazoles .


The molecule <smiles>CCCCCC1=CC(=CC(=O)O1)O</smiles> is a pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and pentyl groups respectively. It has a role as a metabolite. It is a polyketide and a member of 2-pyranones.


The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1O</smiles> <smiles>C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1O</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as cinnamate ester , lathyrane diterpenoid .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](CO)NC(=O)C2=CC=CC=C2</smiles> is a member of the class of benzamides resulting from the formal condensation of the carboxy group of benzoic acid with the amino group of L-phenylalaninol. It has a role as a plant metabolite and a fungal metabolite. It is a member of benzamides, a primary alcohol and a secondary carboxamide. It derives from a L-phenylalaninol and a benzoic acid.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(C[C@H](O)[C@]3([H])[C@@](C)(O)CC[C@@H](C)C(C)C)[C@]1([H])[C@H](O)C=C1C[C@@H](O)CC[C@]21C</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(C[C@H](O)[C@]3([H])[C@@](C)(O)CC[C@@H](C)C(C)C)[C@]1([H])[C@H](O)C=C1C[C@@H](O)CC[C@]21C</smiles> is (20S)-5-ergostene-3beta,7alpha,16beta,20-tetrol. It has the role of metabolite . It is also related to or classified as ergostanoid .


The molecule <smiles>OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F</smiles> <smiles>OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F</smiles> is A benzoic acid carrying trifluoromethyl substituents at the 2- and 5-positions. It is also related to or classified as benzoic acids , (trifluoromethyl)benzenes .


The molecule <smiles>NC1=N[C@H](CS1)C(O)=O</smiles> <smiles>NC1=N[C@H](CS1)C(O)=O</smiles> is A 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has S configuration. It is also related to or classified as 2-amino-Delta(2)-thiazoline-4-carboxylic acid  .


The molecule <smiles>C1C=C(C=CC1O)CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohexa-1,5-dien-1-yl group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a 3,4-dihydro-4-hydroxyphenylpyruvate.


The molecule <smiles>C[C@H]1C[C@@]2(O)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(=O)\C=C\c1ccccc1</smiles> <smiles>C[C@H]1C[C@@]2(O)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(=O)\C=C\c1ccccc1</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as cinnamate ester , lathyrane diterpenoid .


The molecule <smiles>CC(CC/C(=C/CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)C(=C)C</smiles> is a triterpenoid obtained by methylation at position 3 of squalene with concomitant double bond migration from position 2 to position 1. It has a role as a metabolite. It derives from a squalene.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> is 7beta-hydroxysitosterol. It has the role of metabolite . It is also related to or classified as C29-steroid  . It is also related to or classified as steroid  .


The molecule <smiles>OC(=O)c1ccc(cc1)C(F)(F)F</smiles> <smiles>OC(=O)c1ccc(cc1)C(F)(F)F</smiles> is A benzoic acid carrying a 4-trifluoromethyl substituent. It is also related to or classified as benzoic acids , (trifluoromethyl)benzenes .


The molecule <smiles>NC1=N[C@@H](CS1)C(O)=O</smiles> <smiles>NC1=N[C@@H](CS1)C(O)=O</smiles> is A 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has R configuration. It is also related to or classified as 2-amino-Delta(2)-thiazoline-4-carboxylic acid  .


The molecule <smiles>C[C@@H](CCC[C@@H](C)CCC/C(=C/CC1=C(C2=CC=CC=C2C(=C1)O)O)/C)CCCC(C)C</smiles> is a member of the class of naphthalenediols that is naphthalene-1,4-diol substituted at position 2 by a phytyl group. It is a member of naphthalenediols, an olefinic compound and a naphthohydroquinone. It derives from a naphthalene-1,4-diol.


The molecule <smiles>C[C@H]1C[C@@]2(OC(C)=O)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O</smiles> <smiles>C[C@H]1C[C@@]2(OC(C)=O)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as acetate ester  . It is also related to or classified as lathyrane diterpenoid .


The molecule <smiles>C1[C@@H]2CN([C@H]1CN2C3=CC=CC=N3)/C=C/C(=O)C4=CC=CC=C4O</smiles> is an azabicycloalkane that is (1R,4R)-2,5-diazabicyclo[2.2.1]heptane which is substituted at position 2 by a 3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl group and at position 5 by a pyridin-2-yl group. It is a potent and selective inhibitor of polybromo 1 (Kd = 48 nM), SMARCA2 and SMARCA4 (Kd = 89 nM) bromodomains. It is a member of pyridines, an azabicycloalkane, a member of phenols and an enone.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CC[C@H](O)C(C)=C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CC[C@H](O)C(C)=C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C</smiles> is meliastatin 5. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>OC(=O)c1cccc(c1)C(F)(F)F</smiles> <smiles>OC(=O)c1cccc(c1)C(F)(F)F</smiles> is A benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is also related to or classified as benzoic acids , (trifluoromethyl)benzenes .


The molecule <smiles>NC(=O)N[C@@H](CS)C([O-])=O</smiles> <smiles>NC(=O)N[C@@H](CS)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the anion formed by loss of a proton from the carboxy group of N-carbamoyl-L-cysteine; major species present at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O</smiles> <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O</smiles> is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent . It is also related to or classified as epoxide  .  It is also related to or classified as acetate ester  . It is also related to or classified as benzoate ester , lathyrane diterpenoid .


The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O</smiles> is the reduced form of NADP+; used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent. It has a role as a fundamental metabolite and a cofactor. It is a NAD(P)H and a NADP. It is a conjugate acid of a NADPH(4-).


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C)[C@@H](CCC=C(C)C)C(=O)OC</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C)[C@@H](CCC=C(C)C)C(=O)OC</smiles> is methyl kulonate. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>OC(=O)c1ccccc1C(F)(F)F</smiles> <smiles>OC(=O)c1ccccc1C(F)(F)F</smiles> is A benzoic acid carrying a trifluoromethyl substituent at the 2-position. It is also related to or classified as benzoic acids , (trifluoromethyl)benzenes .


The molecule <smiles>[NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO)C([O-])=O</smiles> <smiles>[NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO)C([O-])=O</smiles> is A glycerol 1-phosphoserine(1-) in which the glycero portion has R-configuration and the serine moiety has L-configuration. It is also related to or classified as glycerol 1-phosphoserine(1-)  . It is also related to or classified as sn-glycerophosphodiester(1-)  .


The molecule <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@H](C(OCCCC)=O)C)C(F)(F)F</smiles> <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@H](C(OCCCC)=O)C)C(F)(F)F</smiles> is A butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the inactive enantiomer of the herbicide fluazifop-P-butyl. It is also related to or classified as butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate  .


The molecule <smiles>C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(=O)c1ccccc1</smiles> <smiles>C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(=O)c1ccccc1</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as epoxide  . It is also related to or classified as benzoate ester , lathyrane diterpenoid .


The molecule <smiles>COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC</smiles> is a berberine alkaloid that is 5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline substituted by methoxy groups at positions 9 and 10. It is a berberine alkaloid, an organic heteropentacyclic compound, an aromatic ether and an oxacycle.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CCC=C(C)C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CCC=C(C)C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C</smiles> is kulinone. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC1CCCC(C)CCC(CCC(C)CCC1)C(C)C</smiles> <smiles>CC1CCCC(C)CCC(CCC(C)CCC1)C(C)C</smiles> is A 14-membered macrocyclic diterpene carrying an isopropyl group at C-1 and three symmetrically disposed methyl groups at C-4, -8 and -12. It is also related to or classified as diterpene  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is A phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- 9,11- and 22,23-positions as well as a 3beta-hydroxy group. It has the role of metabolite . It has the role of biomarker . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols , ergostanoid .


The molecule <smiles>C(C(C=O)O)S(=O)(=O)O</smiles> is an alkanesulfonic acid that is propanal carrying hydroxy and sulfo substituents at positions 2 and 3 respectively It is an alkanesulfonic acid, a secondary alcohol and a member of propanals. It derives from a propanal. It is a conjugate acid of a 3-sulfolactaldehyde(1-).


The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(=O)c1ccccc1</smiles> <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(=O)c1ccccc1</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as epoxide  . It is also related to or classified as benzoate ester , lathyrane diterpenoid .


The molecule <smiles>C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@H]5[C@H](O4)C/C=C\\[C@H]6[C@H](O5)COC(O6)CC(=O)O)O[C@H]3[C@@H]2O</smiles> is a polycyclic ether comprising a linear sequence of sequence of six trans-fused six-, seven- and eight-membered oxacycles. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C)[C@@H](C\C=C\C(C)(C)OO)C(=O)OC</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C)[C@@H](C\C=C\C(C)(C)OO)C(=O)OC</smiles> is meliastatin 3. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(=O)CCc1ccccc1C(F)(F)F</smiles> <smiles>CC(=O)CCc1ccccc1C(F)(F)F</smiles> is the univalent carboacyl group formed by loss of -OH from the carboxy group of 3-[2-(trifluoromethyl)phenyl]propanoic acid. It is also related to or classified as univalent carboacyl group .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the tetraanion of beta-D-fructofuranose 2,6-bisphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a beta-D-fructofuranose 2,6-bisphosphate.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCC</smiles> is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of propanol. It has the role of metabolite . It is also related to or classified as octadecanoate ester  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deox-beta-D-glucoyranosyl, beta-D-mannopyranosyl and 2-acetamido-2-deoxy-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic linkages. It is an amino sugar, an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-GlcpNAc.


The molecule <smiles>C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(=O)\C=C\c1ccccc1</smiles> <smiles>C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(=O)\C=C\c1ccccc1</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as epoxide  . It is also related to or classified as cinnamate ester , lathyrane diterpenoid .


The molecule <smiles>CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)OC)S(=O)(=O)[O-])OC)N</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonic acid. It is a conjugate base of a Sirius scarlet GG (acid form).


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(C[C@H](O)[C@]3([H])[C@@](C)(O)CC[C@@H](CC)C(C)C)[C@]1([H])[C@H](O)C=C1C[C@@H](O)CC[C@]21C</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(C[C@H](O)[C@]3([H])[C@@](C)(O)CC[C@@H](CC)C(C)C)[C@]1([H])[C@H](O)C=C1C[C@@H](O)CC[C@]21C</smiles> is (20S)-5-Stigmastene-3beta,7alpha,16beta,20-tetrol. It has the role of metabolite . It is also related to or classified as steroid  .


The molecule <smiles>CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC.CS(=O)(=O)O</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of osimertinib and methanesulfonic acid. Used for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It contains an osimertinib(1+).


The molecule <smiles>C1(=CC(=CC2=C1C(=C3C(C(C(CC3=C2)(CC(C)=O)O)(C([O-])=O)O)=O)O)O)O</smiles> <smiles>C1(=CC(=CC2=C1C(=C3C(C(C(CC3=C2)(CC(C)=O)O)(C([O-])=O)O)=O)O)O)O</smiles> is compound 8a. Its functional parent is asperthecin .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as alpha-hydroxy ketone .


The molecule <smiles>C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O</smiles> is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a hydroxy group. A fungicide used to control a variety of infections including blight on potatoes, leaf spot on sugar beet and alternaria blight on carrots. It has a role as an acaricide and an antifungal agrochemical. It is an organotin compound and a member of hydroxides. It derives from a triphenylstannane.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO</smiles> is (8S,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is DY-631. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=S)N[O-]</smiles> is an organic sulfur anion obtained by deprotonation of the sulfanyl group of (E)-2-(indol-3-yl)-1-thioacetohydroximic acid; major species at pH 7.3. It is a conjugate base of an (E)-2-(indol-3-yl)-1-thioacetohydroximic acid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCC/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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,15Z)-tetracosadienoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,15Z)-tetracosadienoyl-CoA(4-).


The molecule <smiles>CN(C)CC(C(=O)O)N</smiles> is an alanine derivative obtained by replacement of one of the methyl hydrogens of alanine by a dimethylamino group. It is an alanine derivative, a leucine derivative, a non-proteinogenic alpha-amino acid and a tertiary amino compound.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=C2C(=O)C[C@H](OC2=C1C=O)C3=CC=CC=C3)OC</smiles> is a dimethoxyflavanone that is 5,7-dimethoxyflavanone substituted by a formyl group at position 8. Isolated from the stem bark of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxyflavanone and an aldehyde.


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO</smiles> is (2S,3R,4R)-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br</smiles> is an indolyl carbohydrate that is the beta-D-glucoside of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, beta-glucosidase, which cleaves the glycosidic bond to give 5-bromo-4-chloro-3-hydroxy-1H-indole, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an indolyl carbohydrate, an organobromine compound, an organochlorine compound, a D-aldohexose derivative and a beta-D-glucoside. It derives from an indoxyl.


The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1CC=C(C)C)O)O</smiles> is any polyprenylhydroquinone having a polyprenyl moiety at position 2 and a methyl group at position 3.. It has a role as an Escherichia coli metabolite. It is a polyprenylhydroquinone and a naphthohydroquinone.


The molecule <smiles>Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> <smiles>Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> is A cationic heterotetracyclic fluorescent dye derived from benzo[a]phenoxazine. It has the role of fluorochrome . It is also related to or classified as organic cation , organic heterotetracyclic compound .


The molecule <smiles>C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N</smiles> is a member of the class of bipiperidines that is 1,4'-bipiperidine which is substituted at the 1' and 4' positions by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has a role as a first generation antipsychotic, a serotonergic antagonist and a dopaminergic antagonist. It is a monocarboxylic acid amide, an aromatic ketone, an organofluorine compound, a member of bipiperidines and a tertiary amino compound. It is a conjugate base of a pipamperone(2+).


The molecule <smiles>O1[C@@H]2[C@]([C@H]3C(C([C@H](CC=4C5=C(C=CC=C5)N(C4)C(C=C)(C)C)CC3)(C)C)=CC2)(CC[C@H]1C(O)(C)C)C</smiles> <smiles>O1[C@@H]2[C@]([C@H]3C(C([C@H](CC=4C5=C(C=CC=C5)N(C4)C(C=C)(C)C)CC3)(C)C)=CC2)(CC[C@H]1C(O)(C)C)C</smiles> is Emindole PB. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N[C@@H](CC(=O)O)C(=O)O</smiles> is an aspartic acid derivative that is L-aspartic acid in which one of the amine hydrogens is substituted by a 9-beta-D-ribofuranosyl-9H-purin-6-yl group. It has a role as a metabolite. It is a member of adenosines, an amino dicarboxylic acid and a L-aspartic acid derivative. It derives from an adenosine and a succinic acid. It is a conjugate acid of a succinyladenosine anion.


The molecule <smiles>CCCCC\C=C/C\C=C/C[C@@H](OO)\C=C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C[C@@H](OO)\C=C\C=C/CCCC([O-])=O</smiles> is A HPETE anion obtained by deprotonation of the carboxy group of 9(R)-HPETE; major species at pH 7.3. It is also related to or classified as 9-HPETE(1-)  . It is also related to or classified as HPETE anion .


The molecule <smiles>CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C[C@H](O3)C4=CC=C(C=C4)OC)C</smiles> is an extended flavonoid that is 2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one which is substituted by a p-methoxyphenyl group at the 2-pro-S position, a methoxy group at position 5, and two methyl groups at position 8. It has a role as a plant metabolite. It is an extended flavonoid, an aromatic ether, an organic heterotricyclic compound, an aromatic ketone, a polyketide and a member of flavanones.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO</smiles> is 4-chloro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a UDP-L-rhamnose(2-) in which the rhamnose portion has beta-configuration at its anomeric centre; the major form of UDP-beta-L-rhamnose at pH 7.3.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC4=C(C=C3)OCO4</smiles> is a carboxylic ester obtained by the formal condensation of 2-hydroxy-3-(3-hydroxy-2,2-dimethylpropyl)naphthalene-1,4-dione with 1,3-benzodioxole-5-carboxylic acid. Isolated from Rhinacanthus nasutus, it exhibits antiviral activity. It has a role as a metabolite, an antiviral agent and an anti-allergic agent. It is a carboxylic ester, a member of benzodioxoles, an enol and a hydroxy-1,4-naphthoquinone.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC(C)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC(C)C)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is DY-630. It has the role of fluorochrome . It is also related to or classified as oxonium betaine .


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid obtained by the formal condensation of 2,2-dimethylsuccinic acid with the 3-hydroxy group of betulinic acid. It is isolated from the Chinese herb Syzygium claviflorum. The first in the class of HIV-1 maturation inhibitors to be studied in humans, bevirimat was identified as a potent HIV drug candidate and several clinical trials were conducted, but development into a new drug was plagued by numerous resistance-related problems. It has a role as a metabolite and a HIV-1 maturation inhibitor. It is a pentacyclic triterpenoid, a dicarboxylic acid monoester and a monocarboxylic acid. It derives from a betulinic acid.


The molecule <smiles>CCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a tetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.


The molecule <smiles>N[C@H](Cc1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>N[C@H](Cc1ccc(O)c(O)c1)C(O)=O</smiles> is the D-enantiomer of dopa. It is also related to or classified as dopa  . It is also related to or classified as D-tyrosine derivative .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has a role as a plant metabolite. It is a 2,3-saturated fatty aldehyde, a medium-chain fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a dodecane.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCCC3)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCCC3)[C@H](C)CO</smiles> is (8R,9S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C</smiles> is a diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. It has a role as a muscle relaxant and a nicotinic antagonist. It is a quaternary ammonium ion and a diester.