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Entry
CA00610                                                            

Classification
Carotenoid Name
Micromonol
IUPAC name (3R,3'R,6'R)-7',8'-Dihydro-beta,epsilon-carotene-3,3',19'-triol
Formula
C40H58O3
Molecular Weight 
586.864 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
  • Constitutional isomer: CA00181, CA00379
  • InChI
    InChI=1S/C40H58O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-20,22,25,35-36,38,41-43H,21,23-24,26-28H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,29-14+,30-15+,31-17+,34-19-/t35-,36+,38+/m1/s1
    InChIKey
    DWXWYZRWDWRGBJ-NJTXIUSISA-N
    Canonical SMILES
    OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)\C)/CC[C@H]1C(=C[C@@H](CC1(C)C)O)C
    XLogP
    9.406
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.297
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    60.690 Å2
    Source organisms
    Mantoniella squamata (Ref.46, Ref.47) - Green alga: Prasinophyte
    Micromonas pusilla (Ref.46, Ref.47) - Green alga: Prasinophyte
    References
  • Ref.46 : E. S. Egeland, R. R. L. Guillard, and S. Liaaen-Jensen, Phytochemistry, Vol. 44, No. 6, pp.1087-1097, 1997, "Additional carotenoid prototype representatices and general chemosystematic evaluation of carotenoids in prasinophyceae (chlorophyta)".
  • Ref.47 : E. S. Egeland, W. Eikrem, J. Throndsen, C. Wilhelm, M. Zapata, and S. Liaaen-Jensen, Biochemical systematics and Ecology, Vol. 23, NO. 7/8, pp. 747-755, 1995 "Carotenoids from Further Prasinophytes".
  • CAS
    169217-36-1
    Links to other DB
    KNApSAcK: C00022919

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