Retinal
Showing entry for Retinal
Identification
- PhytoHub ID
- PHUB001886
- Name
- Retinal
- Systematic Name
- Not Available
- Synonyms
- all-trans-Retinal
- all-trans-retinaldehyde
- all-trans-Retinene
- Vitamin A aldehyde
- CAS Number
- 116-31-4
- Average Mass
- 284.443
- Monoisotopic Mass
- 284.214015522
- Chemical Formula
- C20H28O
- IUPAC Name
- (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal
- InChI Key
- NCYCYZXNIZJOKI-OVSJKPMPSA-N
- InChI Identifier
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
- SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O
- Structure
Structure for Retinal
Calculated Properties
- Solubility (ALOGPS)
- 4.20e-03 g/l
- LogS (ALOGPS)
- -4.83
- LogP (ALOGPS)
- 6.62
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 5
- Polar Surface Area
- 17.07
- Refractivity
- 96.8654
- Polarizability
- 35.74137829816143
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.061304726121949
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 17898
- HMDB
- HMDB0001358
- PeakForestCompound
- 000930
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Carotenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| β-Carotene | Terpenoids | Carotenoids | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Retinoids
- Direct Parent Name
- Retinoids
- Alternative Parent Names
- ["Aldehydes", "Diterpenoids", "Enals", "Hydrocarbon derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["Retinoids", "retinal"]
- Substituent Names
- ["Aldehyde", "Aliphatic homomonocyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Diterpenoid", "Enal", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Retinoid skeleton"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found