Metabolite rac-5,6-Epoxy-retinoyl-beta-D-glucuronide
- Name
- rac-5,6-Epoxy-retinoyl-beta-D-glucuronide
- Description
- Not Available
- Structure
Structure for rac-5,6-Epoxy-retinoyl-beta-D-glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 492.565
Monoisotopic: 492.235932739 - Chemical Formula
- C26H36O9
- InChI Key
- BZPOQLONXBJGAZ-XSHYMXFSSA-N
- InChI
- InChI=1S/C26H36O9/c1-15(10-13-26-24(3,4)11-7-12-25(26,5)35-26)8-6-9-16(2)14-17(27)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h6,8-10,13-14,18-21,23,28-30H,7,11-12H2,1-5H3,(H,31,32)/b9-6+,13-10+,15-8+,16-14+/t18-,19+,20-,21-,23-,25-,26-/m1/s1
- IUPAC Name
- (2R,3S,4R,5R,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-[(1R,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- C\C(\C=C\[C@]12O[C@]1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0060123
- ChemSpider
- 30778543
- ChEBI
- 175800
- ZINC
- ZINC000100830956
- Predicted Properties
Property Value Source logP 2.83 Chemaxon pKa (Strongest Acidic) 3.39 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 146.05 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 128.82 m3·mol-1 Chemaxon Polarizability 52.82 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon