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Entry
CA00640                                                            

Classification
Carotenoid Name
(3S,3'S,6'R)-α-Doradexanthin;
(3S,3'S,6'R)-alpha-Doradexanthin
IUPAC name (3S,3'S,6'R)-3,3'-Dihydroxy-beta,epsilon-caroten-4-one
Formula
C40H54O3
Molecular Weight 
582.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
InChI
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35+,37+/m1/s1
InChIKey
JKMGDISLOMKFOX-CHRGBVLDSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C)\C
XLogP
10.849
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.309
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
57.530 Å2
Source organisms
Carassius auratus (Ref.365) - Bony fish: gold fish
References
  • Ref.365 : Masahiro Ohkubo, Miyuki Tsushima, Takashi Maoka, Takao Matsuno, Comparative Biochemistry and Physiology Part B: Biochemistry and Molecular Biology, Volume 124, Issue 3, November 1999, Pages 333–340, "Carotenoids and their metabolism in the goldfish Carassius auratus (Hibuna)".
  • CAS
    29125-77-7
    Links to other DB
    KNApSAcK: C00023007
    LipidBank: VCA0026

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