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Entry
CA00759                                                            
Classification
Carotenoid Name
Agelaxanthin C
IUPAC name 19,3',8'-Trihydroxy-3-methoxy-7,8-didehydro-beta,kappa-caroten-6'-one
Formula
C41H56O5
Molecular Weight 
628.858 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone (9 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
InChI

InChIKey

Canonical SMILES

XLogP
7.993
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
5
LipinskiFailures
2
Complexity of molecule
0.294
Number of heavy atoms
46
TPSA
(Topological Polar Surface Area) 
86.990 Å2
Reaction
Pathway
Major carotenoid information

Minor carotenoid information

Source organisms
Agelas schmidtii (Ref.369) - Sea sponge (Porifera - Agelasidae)
References
  • Ref.369: Buchecker, Richard; Eugster, Conrad Hans; Litchfield, Carter, Helvetica Chimica Acta, Volume60, Issue8, Pages2780-8, 1977, ISSN:0018-019X, "Carotenoids from marine sponges (Porifera): isolation and structure of the seven main carotenoids from Agelas schmidtii".
    • CAS
    65684-23-3
    Links to other DB
    KNApSAcK: C00023032

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