Structure Database (LMSD)

Common Name
Apo-13'-fucoxanthinone
Systematic Name
(3S,5R,6R)-3-ethanoyloxy-5-hydroxy-6,7-didehydro-5,6-dihydro-13-apo-β-caroten-13-al
Synonyms
LM ID
LMPR01090059
Formula
C20H28O4
Exact Mass
Calculate m/z
332.19876
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Retinoids [PR0109]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phaeodactylum tricornutum (#2850)
Bacillariophyceae (#33849)
Feeding deterrence properties of apo-fucoxanthinoids from marine diatoms. I. Chemical structures of apo-fucoxanthinoids produced by Phaeodactylum tricornutum,
Marine Biol, 1995

String Representations

InChiKey (Click to copy)
ZOBVTHBOBODYBD-IFTLXNJVSA-N
InChi (Click to copy)
InChI=1S/C20H28O4/c1-14(8-7-9-15(2)21)10-11-18-19(4,5)12-17(24-16(3)22)13-20(18,6)23/h7-10,17,23H,12-13H2,1-6H3/b9-7+,14-8+/t11?,17-,20+/m0/s1
SMILES (Click to copy)

Other Databases

PubChem CID
21774689
Carotenoid ID
CA00809

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 361.52
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.23
Molar Refractivity 95.39

Admin

Created at
17th Nov 2021
Updated at
23rd Jun 2022