Structure Database (LMSD)

O O OH O HO HO O
Common Name
19'-Hydroxyfucoxanthin
Systematic Name
(3S,5R,6S,3'S,5'R,6'S)-5,6-Epoxy-3'-ethanoyloxy-3,5',19'-trihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-β,β-caroten-8-one
Synonyms
LM ID
LMPR01070836
Formula
C42H58O7
Exact Mass
Calculate m/z
674.418255
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
AQLRNQCFQNNMJA-IMTQKTCASA-N
InChi (Click to copy)
InChI=1S/C42H58O7/c1-29(17-13-19-31(3)36(46)27-42-39(7,8)23-34(45)24-41(42,10)49-42)15-11-12-16-30(2)18-14-20-33(28-43)21-22-37-38(5,6)25-35(48-32(4)44)26-40(37,9)47/h11-21,34-35,43,45,47H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,33-20-/t22-,34-,35-,40+,41+,42-/m0/s1
SMILES (Click to copy)

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pelagococcus subviridis (#35679)
Pelagophyceae (#35675)
Carotenoids of the marine chrysophyte Pelagococcus subviridis,
Phytochemistry, 1989

Other Databases

PubChem CID
162939689
Carotenoid ID
CA00520

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 3
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 730.57
Topological Polar Surface Area 116.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 9.38
Molar Refractivity 198.57

Admin

Created at
17th Nov 2021
Updated at
17th Dec 2021