Prostaglandin E-2
PubChem CID: 16219826
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| Compound Synonyms | DTXSID80274262, Prostaglandin E-2, L024045, (5Z)-7-(3-Hydroxy-2-((1E)-3-hydroxy-1-octen-1-yl)-5-oxocyclopentyl)-5-heptenoic acid |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Description | Prostaglandin e-2 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 e-2 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Prostaglandin e-2 can be found in soft-necked garlic, which makes prostaglandin e-2 a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid |
| Nih Violation | False |
| Class | Fatty Acyls |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Eicosanoids |
| Molecular Formula | C20H32O5 |
| Inchi Key | XEYBRNLFEZDVAW-ZQDYKODVSA-N |
| Rotatable Bond Count | 12.0 |
| Compound Name | Prostaglandin E-2 |
| Kingdom | Organic compounds |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+ |
| Smiles | CCCCCC(/C=C/C1C(CC(=O)C1C/C=C\CCCC(=O)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