Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00151   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00151                                                            

Classification
Carotenoid Name
Phytofluene epoxide
IUPAC name 1,2-Epoxy-1,2,7,8,11,12,7',8'-octahydro-psi,psi-carotene
Formula
C40H62O
Molecular Weight 
558.896 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
5
Number of
conjugated multiple bonds 
5
Isomers 
  • Constitutional isomer: CA00130, CA00152, CA00131, CA00235, CA00236
  • InChI
    InChI=1S/C40H62O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14,18-20,22,24-26,29,39H,13,15-17,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+
    InChIKey
    VUFFJPKEUVSKQW-NOASVPEQSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/CC/C=C(/CC/C=C(/CCC1OC1(C)C)\C)\C
    XLogP
    13.381
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.029
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    12.530 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
    51599-11-2
    Links to other DB

       Search other references with Google Scholar