Canthaxanthin
precursor
Showing entry for Canthaxanthin
Identification
- PhytoHub ID
- PHUB000345
- Name
- Canthaxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 514-78-3
- Average Mass
- 564.854
- Monoisotopic Mass
- 564.396730914
- Chemical Formula
- C40H52O2
- IUPAC Name
- 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one
- InChI Key
- FDSDTBUPSURDBL-DKLMTRRASA-N
- InChI Identifier
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
- SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C
- Structure
Structure for Canthaxanthin
Calculated Properties
- Solubility (ALOGPS)
- 4.61e-04 g/l
- LogS (ALOGPS)
- -6.09
- LogP (ALOGPS)
- 8.71
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 10
- Polar Surface Area
- 34.14
- Refractivity
- 192.99820000000005
- Polarizability
- 71.82229890994799
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.450363810038525
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Tetraterpenoids
- Direct Parent Name
- Xanthophylls
- Alternative Parent Names
- ["Cyclohexenones", "Hydrocarbon derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "Carotenoids", "carotenone"]
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Carbonyl group", "Cyclic ketone", "Cyclohexenone", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Xanthophyll"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| CA000112 | MassBank | EI-EBEB Spectrum - -, unspecified | View Spectra |
| PS065301 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS065302 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS065303 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS065304 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS065305 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common mushroom | Mushrooms | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available