(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID: 5353901
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (15S)-Prostaglandin A2, Prostaglandin A-2, 5-Heptenoic acid, 7-[2-(3-hydroxy-1-octenyl)-5-oxo-3-cyclopenten-1-yl]-, SCHEMBL11544755, NSC165561, (5Z,13E,15S)-15-Hydroxy-9-oxoprosta-5,10,13-trien-1-oic acid #, Prosta-5,13-trien-1-oic acid, 15-hydroxy-9-oxo-, (5Z,13E,15S)- |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Description | Prostaglandin a-2, also known as pga2 or medullin, is a member of the class of compounds known as prostaglandins and related compounds. Prostaglandins and related compounds are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Prostaglandin a-2 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Prostaglandin a-2 can be found in soft-necked garlic, which makes prostaglandin a-2 a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid |
| Nih Violation | False |
| Class | Fatty Acyls |
| Xlogp | 3.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Eicosanoids |
| Molecular Formula | C20H30O4 |
| Inchi Key | MYHXHCUNDDAEOZ-BMZFSJBMSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | (5E)-7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}hept-5-enoate, (5Z,13E,15S)-15-Hydroxy-9-oxoprosta-5, 10,13-triene-1-Oic acid, Medullin, Prostaglandin a2, (Z)-7-((1R,2S)-2-((e)-(3S)-3-Hydroxyoct-1-enyl)-5-oxocyclopent-3-enyl)hept-5-enoic acid, PGA2 |
| Compound Name | (E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4+,14-12+ |
| Smiles | CCCCCC(/C=C/C1C=CC(=O)C1C/C=C/CCCC(=O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Prostaglandins and related compounds |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all