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Entry
CA00061                                                            

Classification
Carotenoid Name
(all-E)-Phytoene;
all-trans-Phytoene
IUPAC name 7,8,11,12,7',8',11',12'-Octahydro-psi,psi-carotene
Formula
C40H64
Molecular Weight 
544.912 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Colorless carotenoid (Ref.585).
  • Number of
    conjugated double bonds 
    3
    Number of
    conjugated multiple bonds 
    3
    Isomers 
  • Cis/trans isomer: CA00060
  • Constitutional isomer: CA00067
  • InChI
    InChI=1S/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
    InChIKey
    YVLPJIGOMTXXLP-KEKOKYSKSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
    XLogP
    14.754
    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
    Coccinella septempunctata (Ref.116) - Insect: seven-spotted ladybird
    References
  • Ref.116 : Britton, George; Lockley, William J. S.; Harriman, Garry A.; Goodwin, Trevor W., Nature (London, United Kingdom) (1977), 266(5597), 49-50., "Pigmentation of the ladybird beetle Coccinella septempunctata by carotenoids not of plant origin".
  • Ref.585 : Pyung Cheon Lee, Abu Zafar Ruhul Momen, Benjamin N. Mijts, and Claudia Schmidt-Dannert, Chemistry & Biology, Vol. 10, 453–462, May, 2003, 2003 Elsevier Science Ltd. All rights reserved. DOI 10.1016/S1074-5521(03)00103-0, "Biosynthesis of Structurally Novel Carotenoids in Escherichia coli".
  • CAS
    540-04-5
    Links to other DB
    MassBank: CA000094

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