Fucoxanthin
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
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
Food Sources
Name | Group | |||
---|---|---|---|---|
Algae | Aquatic foods | Publications | Show |
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