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Entry
CA00132                                                            

Classification
Carotenoid Name
1-Hydroxy-1,2-dihydrophytofluene
IUPAC name 1,2,7,8,7',8',11',12'-Octahydro-psi,psi-caroten-1-ol
Formula
C40H64O
Molecular Weight 
560.912 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: CA00148, CA00237
  • InChI
    InChI=1S/C40H64O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,15,19-21,24-27,30,41H,13-14,16-18,22-23,28-29,31-32H2,1-10H3/b12-11+,24-15+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
    InChIKey
    CQOHINZSZJTFLS-FEBKVIDOSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\CC/C=C(/CCCC(O)(C)C)\C)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
    XLogP
    13.604
    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
    Rhodospirillum rubrum  - Alphaproteobacteria: phototrophic purple bacteria
    References

    CAS
    29753-46-6
    Links to other DB

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