Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00790   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00790                                                            

Classification
Carotenoid Name
Apo-6'-lycopenal;
Apo-2-lycopenal
IUPAC name 6'-Apo-psi-caroten-6'-al
Formula
C32H42O
Molecular Weight 
442.656 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one aldehyde (11 in total)
Number of
conjugated multiple bonds 
11 including one aldehyde (11 in total)
Isomers 
InChI
InChI=1S/C32H42O/c1-27(2)15-10-18-30(5)21-13-23-31(6)22-11-19-28(3)16-8-9-17-29(4)20-12-24-32(7)25-14-26-33/h8-9,11-17,19-26H,10,18H2,1-7H3/b9-8+,19-11+,20-12+,23-13+,25-14+,28-16+,29-17+,30-21+,31-22+,32-24+
InChIKey
ZXEPHOYZDSLBJV-CQOAVJQGSA-N
Canonical SMILES
O=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C
XLogP
10.515
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
33
TPSA
(Topological Polar Surface Area) 
17.070 Å2
Source organisms
Lycopersicon esculentum (Ref.346) - Land plant: Solanaceae: tomato
References
  • Ref.346 : Avraham Ben-Aziz, George Britton, Trevor W. Goodwin, Phytochemistry, Volume 12, Issue 11, November 1973, Pages 2759-2764, "Carotene epoxides of Lycopersicon esculentum".
  • CAS
    22255-36-3
    Links to other DB
    KNApSAcK: C00023105

       Search other references with Google Scholar