Metabolite 6,15-Diketo-13,14-dihydro-PGF1-alpha
- Name
- 6,15-Diketo-13,14-dihydro-PGF1-alpha
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 368.4645
Monoisotopic: 368.219888756 - Chemical Formula
- C20H32O6
- InChI Key
- VKPWUQVGTPVEMU-QVPQFPIISA-N
- InChI
- InChI=1S/C20H32O6/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/h10-11,16-19,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t16-,17-,18-,19+/m1/s1
- IUPAC Name
- 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]-6-oxoheptanoic acid
- SMILES
- CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O
- Reactions
- Epoprostenol 6,15-Diketo-13,14-dihydro-PGF1-alpha
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.0576617 predictedDarkChem Lite v0.1.0 [M-H]- 200.13457 predictedDeepCCS 1.0 (2019) [M+H]+ 221.8188617 predictedDarkChem Lite v0.1.0 [M+H]+ 202.53131 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.7473617 predictedDarkChem Lite v0.1.0 [M+Na]+ 208.43297 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001979
- ChemSpider
- 4446160
- ChEBI
- 72595
- Predicted Properties
Property Value Source Water Solubility 0.165 mg/mL ALOGPS logP 2.04 ALOGPS logP 2.21 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 4.14 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 111.9 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 99.1 m3·mol-1 Chemaxon Polarizability 41.41 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