Identification

PhytoHub ID
PHUB000345
Name
Canthaxanthin
Synonyms
Not Available
CAS Number
514-78-3
Average Mass
564.854
Monoisotopic Mass
564.396730914
Chemical Formula
C40H52O2
IUPAC Name
canthaxanthin
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

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
192.9982
Polarizability
72.15685238575475
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.450363810038525
pKa (strongest acidic)
19.58928982426813
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Taxonomy

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
CA000112MassBankEI-EBEB Spectrum - -, unspecifiedView Spectra
PS065301ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS065302ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS065303ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS065304ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS065305ReSpectN/A Spectrum - 50, [M+H]+View Spectra

Food Sources

Metabolism

No metabolism information available

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