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Entry
CA00658                                                            

Classification
Carotenoid Name
Papilioerythrinone;
Papirioerythrione
IUPAC name 3-Hydroxy-beta,epsilon-carotene-4,3'-dione
Formula
C40H52O3
Molecular Weight 
580.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 and 2 including one ketone (13 in total)
Number of
conjugated multiple bonds 
11 and 2 including one ketone (13 in total)
Isomers 
InChI
InChI=1S/C40H52O3/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/h11-25,35,37,42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
InChIKey
LIMWSSBYWJHLNB-ROKXECAJSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1C(=CC(=O)CC1(C)C)C)\C
XLogP
10.576
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.316
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
54.370 Å2
Source organisms
Papilio xuthus  - Insect: butterfly
Paralithodes brevipes  - Crustacean: crab
Oriolus cruentus (Ref.444) - Bird: oriole
References
  • Ref.444 : LaFountain, Amy M.; Frank, Harry A.; Prum, Richard O., Archives of Biochemistry and Biophysics¬†(2013),¬†539(2),¬†126-132., "Carotenoids from the crimson and maroon plumages of Old World orioles (Oriolidae)".
  • CAS
    60147-71-9
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