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Entry
CA00883                                                            

Classification
Carotenoid Name
Rosafluin;
Rosafluene
IUPAC name 10,10'-Diapocarotene-10,10'-diol
Formula
C14H20O2
Molecular Weight 
220.3 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
5
Number of
conjugated multiple bonds 
5
Isomers 
InChI
InChI=1S/C14H20O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-10,15-16H,11-12H2,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+
InChIKey
VDPMPASLASNGIB-PSAUJTBTSA-N
Canonical SMILES
OC/C=C/C(=C/C=C/C=C(/C=C/CO)\C)/C
XLogP
2.530
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
0
Complexity of molecule
0.000
Number of heavy atoms
16
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Rosa spp. (Ref.379) - Land plant: Rosaceae: rose petals
References
  • Ref.379 : Maerki-Fischer, Edith; Eugster, Conrad Hans, Helvetica Chimica Acta (1988), 71(6), 1491-7.,"Rose pigments.  8.  Rosafluine, a novel diapocarotenediol from rose petals".
  • CAS
    53163-56-7
    Links to other DB

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