Metabolite Prostaglandin E1
- Name
- Prostaglandin E1
- Description
- Not Available
- Structure
Structure for Prostaglandin E1
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 354.487
Monoisotopic: 354.240624195 - Chemical Formula
- C20H34O5
- InChI Key
- GMVPRGQOIOIIMI-DWKJAMRDSA-N
- InChI
- InChI=1S/C20H34O5/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/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
- IUPAC Name
- 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid
- SMILES
- CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.7653631 predictedDarkChem Lite v0.1.0 [M-H]- 221.1128631 predictedDarkChem Lite v0.1.0 [M-H]- 207.6479631 predictedDarkChem Lite v0.1.0 [M-H]- 198.68137 predictedDeepCCS 1.0 (2019) [M-H]- 220.7653631 predictedDarkChem Lite v0.1.0 [M-H]- 221.1128631 predictedDarkChem Lite v0.1.0 [M-H]- 207.6479631 predictedDarkChem Lite v0.1.0 [M-H]- 198.68137 predictedDeepCCS 1.0 (2019) [M+H]+ 220.5189631 predictedDarkChem Lite v0.1.0 [M+H]+ 220.8638631 predictedDarkChem Lite v0.1.0 [M+H]+ 210.3251631 predictedDarkChem Lite v0.1.0 [M+H]+ 201.03937 predictedDeepCCS 1.0 (2019) [M+H]+ 220.5189631 predictedDarkChem Lite v0.1.0 [M+H]+ 220.8638631 predictedDarkChem Lite v0.1.0 [M+H]+ 210.3251631 predictedDarkChem Lite v0.1.0 [M+H]+ 201.03937 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.9558978 predictedDarkChem Standard v0.1.0 [M+Na]+ 219.9178631 predictedDarkChem Lite v0.1.0 [M+Na]+ 207.95436 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.9558978 predictedDarkChem Standard v0.1.0 [M+Na]+ 219.9178631 predictedDarkChem Lite v0.1.0 [M+Na]+ 207.95436 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001442
- KEGG Compound
- C04741
- ChemSpider
- 4444306
- BindingDB
- 50101853
- ChEBI
- 15544
- ChEMBL
- CHEMBL495
- ZINC
- ZINC000003813088
- PDBe Ligand
- XPG
- Wikipedia
- Prostaglandin_E1
- Predicted Properties
Property Value Source Water Solubility 0.0788 mg/mL ALOGPS logP 3.04 ALOGPS logP 3.59 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 4.35 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 98.32 m3·mol-1 Chemaxon Polarizability 42.13 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon