Metabolite 4-Oxoretinoic acid
- Name
- 4-Oxoretinoic acid
- Description
- Not Available
- Structure
- Synonyms
- 4-Oxo Retinoic Acid / 4-Oxo Tretinoin / 4-oxo-RA / 4-Oxo-retinoic acid
- UNII
- CJN45G18UA
- CAS number
- 38030-57-8
- Weight
- Average: 314.4186
Monoisotopic: 314.188194698 - Chemical Formula
- C20H26O3
- InChI Key
- GGCUJPCCTQNTJF-FRCNGJHJSA-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,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
- Tretinoin 4-Hydroxyretinoic acid
- 4-Hydroxyretinoic acid 4-Oxoretinoic acid
- 4-Oxoretinoic acid 4-Oxoretinoic acid glucuronide
- 4-Hydroxyretinoic acid 4-Oxoretinoic acid
- Tretinoin 4-Hydroxyretinoic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.0034638 predictedDarkChem Lite v0.1.0 [M-H]- 207.6347638 predictedDarkChem Lite v0.1.0 [M-H]- 198.0034638 predictedDarkChem Lite v0.1.0 [M-H]- 207.6347638 predictedDarkChem Lite v0.1.0 [M-H]- 191.82036 predictedDeepCCS 1.0 (2019) [M-H]- 191.82036 predictedDeepCCS 1.0 (2019) [M+H]+ 194.8273638 predictedDarkChem Lite v0.1.0 [M+H]+ 208.9317638 predictedDarkChem Lite v0.1.0 [M+H]+ 194.8273638 predictedDarkChem Lite v0.1.0 [M+H]+ 208.9317638 predictedDarkChem Lite v0.1.0 [M+H]+ 194.17836 predictedDeepCCS 1.0 (2019) [M+H]+ 194.17836 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.0966638 predictedDarkChem Lite v0.1.0 [M+Na]+ 207.9157638 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.0966638 predictedDarkChem Lite v0.1.0 [M+Na]+ 207.9157638 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.24582 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.24582 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0006285
- KEGG Compound
- C16678
- ChemSpider
- 4941652
- ChEBI
- 80656
- ChEMBL
- CHEMBL104049
- ZINC
- ZINC000013415989
- Predicted Properties
Property Value Source Water Solubility 0.0062 mg/mL ALOGPS logP 4.94 ALOGPS logP 4.35 Chemaxon logS -4.7 ALOGPS 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 36.61 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