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Entry
CA00470                                                            

Classification
Carotenoid Name
2,2'-Diketo-β-carotene;
2,2'-Diketo-beta-carotene
IUPAC name beta,beta-Carotene-2,2'-dione
Formula
C40H52O2
Molecular Weight 
564.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-22,25-26H,23-24,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+
InChIKey
KDBGSEPFLRHEKZ-RIRRTMASSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCC(=O)C1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCC(=O)C1(C)C)\C
XLogP
10.140
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.319
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
34.140 Å2
Source organisms
Extatosoma tiaratum (Ref.308) - Insect: giant prickly stick insect
References
  • Ref.308 : Kayser, Hartmut, Zeitschrift fuer Naturforschung, C:  Journal of Biosciences (1981), 36C(9-10), 755-64., "Carotenoids in the stick insect, Ectatosoma tiaratum.  Isolation of β,ε-carotene-2-ol and β,ε-carotene-2-one".
  • CAS
    63596-39-4
    Links to other DB
    KNApSAcK: C00023046

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