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Entry
CA00063                                                            

Classification
Carotenoid Name
1,2-Dihydrophytoene
IUPAC name 1,2,7,8,11,12,7',8',11',12'-Decahydro-psi,psi-carotene
Formula
C40H66
Molecular Weight 
546.928 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
3
Number of
conjugated multiple bonds 
3
Isomers 
  • Constitutional isomer: CA00069
  • InChI
    InChI=1S/C40H66/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19,21-22,27-30,34H,13-18,20,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
    InChIKey
    DYNBOHSNKKLWDJ-KEKOKYSKSA-N
    Canonical SMILES
    CC(CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C
    XLogP
    15.611
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Rhodopseudomonas viridis (Ref.212) - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
    References
  • Ref.212 : Malhotra, H. C.; Britton, Geoffrey; Goodwin, Trevor W., Internationale Zeitschrift fuer Vitaminforschung¬†(1970),¬†40(3),¬†315-22. "Novel series of 1,2-dihydrocarotenoids".
  • CAS
    29834-64-8
    Links to other DB
    KNApSAcK: C00022830

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