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Entry
CA00556                                                            

Classification
Carotenoid Name
Halocynthiaxanthin 3'-acetate
IUPAC name (3S,5R,6S,3'R)-5,6-Epoxy-3'-ethanoyloxy-3-hydroxy-7',8'-didehydro-5,6,7,8-tetrahydro-beta,beta-caroten-8-one
Formula
C42H56O5
Molecular Weight 
640.868 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one ketone (8 in total)
Number of
conjugated multiple bonds 
10
Isomers 
InChI

InChIKey

Canonical SMILES

XLogP
9.285
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
5
LipinskiFailures
2
Complexity of molecule
0.301
Number of heavy atoms
47
TPSA
(Topological Polar Surface Area) 
76.130 Å2
Reaction
Pathway
Major carotenoid information

Minor carotenoid information

Source organisms
Gymnodinium galathea  - Alga: Dinoflagellate ((Alveolata) - Gymnodiniaceae)
References

CAS
110219-82-4
Links to other DB
MassBank: CA000061

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