Metabolite 6-Keto-PGF1-alpha
- Name
- 6-Keto-PGF1-alpha
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8URB805JJJ
- CAS number
- Not Available
- Weight
- Average: 370.4804
Monoisotopic: 370.23553882 - Chemical Formula
- C20H34O6
- InChI Key
- KFGOFTHODYBSGM-ZUNNJUQCSA-N
- InChI
- InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1
- IUPAC Name
- 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoic acid
- SMILES
- CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O
- Reactions
- Epoprostenol 6-Keto-PGF1-alpha
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 219.6359455 predictedDarkChem Lite v0.1.0 [M-H]- 222.4394455 predictedDarkChem Lite v0.1.0 [M-H]- 203.63164 predictedDeepCCS 1.0 (2019) [M+H]+ 220.7315455 predictedDarkChem Lite v0.1.0 [M+H]+ 222.2324455 predictedDarkChem Lite v0.1.0 [M+H]+ 206.02853 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.1879455 predictedDarkChem Lite v0.1.0 [M+Na]+ 222.2064455 predictedDarkChem Lite v0.1.0 [M+Na]+ 211.94106 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0002886
- KEGG Compound
- C05961
- ChemSpider
- 4444411
- BindingDB
- 82211
- ChEBI
- 28158
- ChEMBL
- CHEMBL2074840
- ZINC
- ZINC000004096986
- Predicted Properties
Property Value Source Water Solubility 0.459 mg/mL ALOGPS logP 1.75 ALOGPS logP 1.79 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 4.14 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.06 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 100 m3·mol-1 Chemaxon Polarizability 42.48 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