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Entry
CA00270                                                            

Classification
Carotenoid Name
Deoxyflexixanthin
IUPAC name 1'-Hydroxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-4-one
Formula
C40H54O2
Molecular Weight 
566.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
InChI
InChI=1S/C40H54O2/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-29-40(9,10)42)17-11-12-18-32(2)20-15-24-35(5)26-27-37-36(6)38(41)28-30-39(37,7)8/h11-27,42H,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+
InChIKey
GCDPDLHIDNBTJP-BOBWQXBNSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C
XLogP
11.465
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.062
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms
Flexibacter sp. (Ref.246) - Bacteroidetes
References
  • Ref.246 : Coman, Ruth E.; Weedon, Basil C. L., Journal of the Chemical Society, Perkin Transactions 1:  Organic and Bio-Organic Chemistry (1972-1999) (1975), (23), 2529-32., "Carotenoids and related compounds.  XXXIII.  Synthesis of dehydroflexixanthin and deoxyflexixanthin".
  • CAS
    26056-69-9
    Links to other DB
    KNApSAcK: C00022991
    LipidBank: VCA1079
    ProCarDB: C1435

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