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Entry
CA01051                                                            

Classification
Carotenoid Name
3',4-dihydroxy-ε-carotene-3-one;
3',4-dihydroxy-epsion-carotene-3-one;
4-hydroxy-canary xanthophyll A
IUPAC name (3'R,6'R)-3',4-dihydroxy-epsion,epsilon-carotene-3-one
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 and 2 including one ketone (11 in total)
Number of
conjugated multiple bonds 
9 and 2 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/h11-25,34-36,41,43H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35-,36?/m0/s1
InChIKey
FTUQWSLYDWOVOK-CWSPVDFFSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=C(O)C(=O)CC1(C)C)C)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C
XLogP
11.655
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
Oriolus traillii (Ref.444) - Bird: maroon 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
    1670248-54-0
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