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Entry
CA00260                                                            

Classification
Carotenoid Name
Rubixanthone
IUPAC name 3-Hydroxy-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 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
InChI
InChI=1S/C40H54O2/c1-30(2)24-27-39(42)35(7)23-15-22-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-21-34(6)25-26-38-36(8)28-37(41)29-40(38,9)10/h11-26,37,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,22-15+,26-25+,31-16+,32-17+,33-20+,34-21+,35-23+
InChIKey
QJWNJVGIMOEBRR-ZLULYQECSA-N
Canonical SMILES
OC1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)CC=C(C)C)\C)\C)\C)/C)/C)C
XLogP
10.791
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
Rosa canina (Ref.243) - Land plant: Rosaceae: rose
References
  • Ref.243 : Neamtu, Gavril; Illyes, Gheorghe; Bodea, Cornel, Revue Roumaine de Biochimie (1968), 5(3), 215-21., "Carotenoid biosynthesis.  III.  Biosynthesis of carotenoids in Rosa canina".
  • CAS
    21754-18-7
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