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Entry
CA00363                                                            

Classification
Carotenoid Name
Hexadehydro-β-caroten-3-ol;
Hexadehydro-beta-carotene-3-ol
IUPAC name (3R)-7,8,3',4',7',8'-Hexahydro-beta,beta-carotene-3-ol
Formula
C40H50O
Molecular Weight 
546.8 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7 and 2 (9 in total)
Number of
conjugated multiple bonds 
7 and 2 (9 in total)
Isomers 
  • Constitutional isomer: CA01124, CA00723, CA00728
  • InChI
    InChI=1S/C40H50O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-22,36,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
    InChIKey
    HHSVFCTVGDLNGW-HWKXDCSISA-N
    Canonical SMILES
    O[C@@H]1CC(=C(C(C1)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC1=C(C)C=CCC1(C)C)\C)\C)/C)/C)C
    XLogP
    12.467
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.330
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms
    Euglena viridis (Ref.44) - Alga: Euglenoid
    References
  • Ref.44 : A. Fiksdahl, S. Liaaen-Jensen, Phytochemistry, Vol.27, No.5, pp. 1447 - 1450, 1988 "Diacetylenic carotenoids from Euglena viridis".
  • CAS
    -
    Links to other DB
    KNApSAcK: C00022832

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