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
Similar Structures

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 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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1213290000-9719da4262f6293664402017-09-01View Spectrum
LC-MS/MSLC-MS/MS Spectrum - FAB-EBEB (JMS-HX/HX 110A, JEOL) , Positivesplash10-016u-2920000000-bf9cf6df0a7dd95006af2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-EBEB (JMS-HX/HX 110A, JEOL) , Positivesplash10-03xr-1951160000-000e09c523a6561e27072012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0ika-0296420000-b19acaaf1afb00cf9fc12017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0002-0001910000-a35bcbebdd90994a2f3d2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-01pc-0025970000-423e791499171562736f2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-001i-0920000000-639f9f3228c4c2396f902021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0892000000-742de39d976dca6ca15d2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-0492060000-fef850b3839e240973422021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0322390000-eee87729039394ef22422017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-0596730000-20a001319fad4fff32bf2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hft-1598720000-1c73c717692c059716802017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-3323cd427776bc3215332017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000090000-3a19aa461bcf5ed2f3a52017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1454390000-1441e3b85e17841ccd5b2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-07bs-0372890000-a2aa999a4582f599bbd72021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-0465940000-6e2f92273172d86d6e7d2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvs-0124900000-ddb1b9f3fe5c49bcb8262021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0001090000-3588cb304de167acfcd72021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-0215290000-5a34259c64d9108eece62021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0229020000-8b0c64a50d1fea3655ef2021-09-25View Spectrum

Food Sources

NameGroup
Common mushroomMushrooms PublicationsShow

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

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