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Entry
CA00490                                                            

Classification
Carotenoid Name
Pectenol B
IUPAC name (3S,4S,3'R)-7',8'-Didehydro-beta,beta-carotene-3,4,3'-triol
Formula
C40H54O3
Molecular Weight 
582.832 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
11
Isomers 
InChI

InChIKey

Canonical SMILES

XLogP
9.773
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.309
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
60.690 Å2
Reaction
Pathway
Major carotenoid information

Minor carotenoid information

Source organisms
Clione limacina (Ref.635) - gastropods (Mollusca - Clionidae)
Paedoclione doliiformis (Ref.635) - gastropods (Mollusca - Clionidae)
References
  • Ref.635: Takashi Maoka, Takashi Kuwahara, and Masanao Narita, Mar. Drugs 2014, 12, 1460-1470, "Carotenoids of Sea Angels Clione limacina and Paedoclione doliiformis from the Perspective of the Food Chain", doi:10.3390/md12031460.
  • CAS
    93920-58-2
    Links to other DB
    LipidBank: VCA0068

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