Metabolite 4-oxo-13-cis-retinoic acid
- Name
- 4-oxo-13-cis-retinoic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 6OSQ6Z89RP
- CAS number
- Not Available
- Weight
- Average: 314.425
Monoisotopic: 314.188194697 - Chemical Formula
- C20H26O3
- InChI Key
- GGCUJPCCTQNTJF-FAOQNJJDSA-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
- (2Z,4E,6E,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
- Isotretinoin 4-hydroxy-13-cis-retinoic acid
- 4-hydroxy-13-cis-retinoic acid 4-oxo-13-cis-retinoic acid
- 4-oxo-13-cis-retinoic acid 4-oxo-all-trans-retinoic acid
- 4-hydroxy-13-cis-retinoic acid 4-oxo-13-cis-retinoic acid
- Isotretinoin all-trans-retinoic acid
- all-trans-retinoic acid 4-hydroxy-all-trans-retinoic acid
- 4-hydroxy-all-trans-retinoic acid 4-oxo-all-trans-retinoic acid
- 4-oxo-all-trans-retinoic acid 4-oxo-13-cis-retinoic acid
- 4-hydroxy-all-trans-retinoic acid 4-oxo-all-trans-retinoic acid
- all-trans-retinoic acid 4-hydroxy-all-trans-retinoic acid
- Isotretinoin 4-hydroxy-13-cis-retinoic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.93752 predictedDeepCCS 1.0 (2019) [M+H]+ 197.36435 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.5255 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 4941675
- ZINC
- ZINC000022061780
- 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 36.57 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