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Entry
CA00131                                                            

Classification
Carotenoid Name
Phytofluenol
IUPAC name 7,8,11,12,7',8'-Hexahydro-psi,psi-caroten-16-ol
Formula
C40H62O
Molecular Weight 
558.896 g/mol
Structure      Search similar carotenoids

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, CA00151, CA00235, CA00236
  • InChI
    InChI=1S/C40H62O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13,18-20,22,24-26,29,31,41H,12,14-17,21,23,27-28,30,32H2,1-9H3/b11-10+,22-13+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+
    InChIKey
    OOXRSLOSLOFFJR-LONZTZLASA-N
    Canonical SMILES
    OC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C
    XLogP
    12.831
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms
    Lycopersicon esculentum  - Land plant: Solanaceae: tomato
    References

    CAS
    29753-46-6
    Links to other DB

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