Metabolite 3,4-Didehydroretinoic acid
- Name
- 3,4-Didehydroretinoic acid
- Description
- Not Available
- Structure
Structure for 3,4-Didehydroretinoic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- 4159-20-0
- Weight
- Average: 298.426
Monoisotopic: 298.193280077 - Chemical Formula
- C20H26O2
- InChI Key
- SYESMXTWOAQFET-YCNIQYBTSA-N
- InChI
- InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
- IUPAC Name
- (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoic acid
- SMILES
- C\C(\C=C\C1=C(C)C=CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0060092
- ChemSpider
- 394417
- ChEBI
- 133794
- ZINC
- ZINC000031976844
- Predicted Properties
Property Value Source logP 4.65 Chemaxon pKa (Strongest Acidic) 4.76 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 98.91 m3·mol-1 Chemaxon Polarizability 35.9 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon