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Entry
CA00459                                                            

Classification
Carotenoid Name
P457
IUPAC name (3S,5R,6S,3'S,5'R,6'R)-5,6-Epoxy-3',5'-dihydroxy-3-beta-lactosyloxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-20-al
Formula
C52H76O15
Molecular Weight 
941.128 g/mol
Structure      Search similar carotenoids

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

InChIKey

Canonical SMILES

XLogP
5.989
Hydrogen Bond donors
(Lipinski's definition)
9
Hydrogen Bond Acceptors
(Lipinski's definition)
15
LipinskiFailures
4
Complexity of molecule
0.315
Number of heavy atoms
67
TPSA
(Topological Polar Surface Area) 
248.590 Å2
Reaction
Pathway
Major carotenoid information

Minor carotenoid information

Source organisms
Gymnodinum splendens (Ref.33) - Alga: Dinoflagellate ((Alveolata) - Gymnodiniaceae)
Amphidinium carterae (Ref.33) - Alga: Dinoflagellate ((Alveolata) - Gymnodiniaceae)
Gyrodinium dorsum (Ref.33) - Alga: Dinoflagellate ((Alveolata) - Gymnodiniaceae)
Symbiodinium sp. strain NBRC 104787 (Ref.277) - Alga: Dinoflagellate ((Alveolata) - Symbiodiniaceae)
References
  • Ref.33: J. E. Joansen, W. A. Svec, and S. Liaaen-Jensen, Phytochemistry, 1974, Vol.13 pp.2261-2271, "Carotenoids of the Dinophyceae".
  • Ref.277: Wakahama, Takahiro; Laza-Martinez, Aitor; Taha, Ahmad Iskandar Bin Haji Mohd; Okuyama, Hidetoshi; Yoshida, Kiyohito; Kogame, Kazuhiro; Awai, Koichiro; Kawachi, Masanobu; Maoka, Takashi; Takaichi, Shinichi, Journal of Phycology (2012), 48(6), 1392-1402., "Structural confirmation of a unique carotenoid lactoside, P457, in Symbiodinium sp. strain NBRC 104787 isolated from a sea anemone and its distribution in dinoflagellates and various marine organisms".
  • CAS
    55068-71-8
    Links to other DB
    KNApSAcK: C00022965

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