all-trans-retinol
Showing entry for all-trans-retinol
Identification
- PhytoHub ID
- PHUB001881
- Name
- all-trans-retinol
- Systematic Name
- Not Available
- Synonyms
- Retinol
- Vitamin A
- CAS Number
- 11103-57-4
- Average Mass
- 286.459
- Monoisotopic Mass
- 286.229665586
- Chemical Formula
- C20H30O
- IUPAC Name
- (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol
- InChI Key
- FPIPGXGPPPQFEQ-HWCYFHEPSA-N
- InChI Identifier
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13-
- SMILES
C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
- Structure
Structure for all-trans-retinol
Calculated Properties
- Solubility (ALOGPS)
- 7.58e-03 g/l
- LogS (ALOGPS)
- -4.58
- LogP (ALOGPS)
- 6.38
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 5
- Polar Surface Area
- 20.23
- Refractivity
- 97.9234
- Polarizability
- 36.278495170360316
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.1707943115512176
- pKa (strongest acidic)
- 16.435769749539965
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Carotenoid metabolites
- Sub-class
- Not Available
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
- ["Diterpenoids", "Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
- External Descriptor Annotations
- ["Retinoids", "retinol"]
- Substituent Names
- ["Alcohol", "Aliphatic homomonocyclic compound", "Diterpenoid", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol", "Retinoid skeleton"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available