Metabolite 5,6-Epoxyretinoic acid
- Name
- 5,6-Epoxyretinoic acid
- Description
- Not Available
- Structure
- Synonyms
- 5,6-Epoxy-RA / 5,6-Epoxy-retinoic acid
- UNII
- R1UDJ9769D
- CAS number
- 13100-69-1
- Weight
- Average: 316.4345
Monoisotopic: 316.203844762 - Chemical Formula
- C20H28O3
- InChI Key
- KEEHJLBAOLGBJZ-WEDZBJJJSA-N
- InChI
- InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+
- IUPAC Name
- (2E,4E,6E,8E)-3,7-dimethyl-9-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}nona-2,4,6,8-tetraenoic acid
- SMILES
- C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C(O)=O
- Reactions
- Tretinoin 5,6-Epoxyretinoic acid
- 5,6-Epoxyretinoic acid rac-5,6-Epoxy-retinoyl-beta-D-glucuronide
- Tretinoin 5,6-Epoxyretinoic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.4794583 predictedDarkChem Lite v0.1.0 [M-H]- 206.6219583 predictedDarkChem Lite v0.1.0 [M-H]- 191.66023 predictedDeepCCS 1.0 (2019) [M+H]+ 205.6876583 predictedDarkChem Lite v0.1.0 [M+H]+ 204.0545583 predictedDarkChem Lite v0.1.0 [M+H]+ 194.03476 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.0334583 predictedDarkChem Lite v0.1.0 [M+Na]+ 206.4677583 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.1959 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0012451
- KEGG Compound
- C16680
- ChemSpider
- 4515523
- ChEBI
- 80658
- ChEMBL
- CHEMBL455053
- Predicted Properties
Property Value Source logP 4.54 Chemaxon pKa (Strongest Acidic) 4.7 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.83 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 96.52 m3·mol-1 Chemaxon Polarizability 37.2 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon