Metabolite 4-Oxoretinoic acid glucuronide
- Name
- 4-Oxoretinoic acid glucuronide
- Description
- Not Available
- Structure
Structure for 4-Oxoretinoic acid glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 476.566
Monoisotopic: 476.241018119 - Chemical Formula
- C26H36O8
- InChI Key
- XZSMZHSOAFCSJR-KDRMEVRWSA-N
- InChI
- InChI=1S/C26H36O8/c1-15(9-10-18-17(3)19(28)11-12-26(18,4)5)7-6-8-16(2)13-21(29)34-25-24(32)23(31)22(30)20(14-27)33-25/h6-10,13,20,22-25,27,30-32H,11-12,14H2,1-5H3/b8-6+,10-9+,15-7+,16-13+/t20-,22-,23+,24-,25?/m1/s1
- IUPAC Name
- (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
- SMILES
- C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source logP 2.31 Chemaxon pKa (Strongest Acidic) 12.2 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.52 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 130.92 m3·mol-1 Chemaxon Polarizability 52.29 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon