precursor

Showing entry for Fucoxanthin

Identification

PhytoHub ID
PHUB000359
Name
Fucoxanthin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
658.92
Monoisotopic Mass
658.423339588
Chemical Formula
C42H58O6
IUPAC Name
(1S,3R)-3-hydroxy-4-[(1M,3E,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate
InChI Key
SJWWTRQNNRNTPU-XJUZQKKNSA-N
InChI Identifier
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1
SMILES
[H]C(=[C@@]=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.75e-04 g/l
LogS (ALOGPS)
-6.06
LogP (ALOGPS)
7.54
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
12
Polar Surface Area
96.36
Refractivity
202.75920000000002
Polarizability
79.28467826983514
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.737175756069491
pKa (strongest acidic)
14.037805745956275
Number of Rings
3
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-059g-0210629000-0bac145ae6618d23a0ff2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-0130911000-c9ef89f1fc8ddf7d5d4d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kka-2586900000-41a14b23d6cf430d18e02017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4s-1500229000-a06e49ce2fa8bcdc6d042017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-4500549000-e1b78c905979f41af3fa2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9800573000-176ac27b54283d04197b2017-06-28View Spectrum

Food Sources

NameGroup
AlgaeAquatic foods 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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