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
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
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Carotene-beta | 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 Online Resources
No spectra information available
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
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Carotene-beta | Retinal | human | serum | host metabolism | Not Available | Not Available | Not Available | C20H28O | 284.214015522 |
Inter-Individual Variations Metabolism
No data on inter-individual variations available