Metabolite 9-cis-4-Oxoretinoic acid
- Name
- 9-cis-4-Oxoretinoic acid
- Description
- Not Available
- Structure
Structure for 9-cis-4-Oxoretinoic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- 150737-18-1
- Weight
- Average: 314.425
Monoisotopic: 314.188194697 - Chemical Formula
- C20H26O3
- InChI Key
- GGCUJPCCTQNTJF-NAXRMXIQSA-N
- InChI
- InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7-,15-13+
- IUPAC Name
- (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
- SMILES
- C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C\C=C\C(\C)=C\C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 8148531
- ChEBI
- 139255
- ZINC
- ZINC000022061777
- Predicted Properties
Property Value Source logP 4.35 Chemaxon pKa (Strongest Acidic) 4.76 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 98.48 m3·mol-1 Chemaxon Polarizability 35.93 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