Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00736   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00736                                                            

Classification
Carotenoid Name
Cryptocapsone
IUPAC name beta,kappa-Carotene-3',6'-dione
Formula
C40H54O2
Molecular Weight 
566.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
InChI
InChI=1S/C40H54O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
InChIKey
UUXLNVZUEHNBBR-QQGJMDNJSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C(=O)C1(C)CC(=O)CC1(C)C)\C
XLogP
11.568
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.312
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
34.140 Å2
Source organisms
Capsicum annuum (Ref.447) - Land plant: red pepper
References
  • Ref.447 : Cholnoky, L.; Szabolcs, J., Acta Chimica Academiae Scientiarum Hungaricae¬†(1960),¬†22,¬†117-19., "Structure of the coloring matter of paprika".
  • CAS
    89195-47-1
    Links to other DB

       Search other references with Google Scholar