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Entry
CA00572                                                            

Classification
Carotenoid Name
Actinioerythrol
IUPAC name (3S,3'S)-3,3'-Dihydroxy-2,2'-dinor-beta,beta-carotene-4,4'-dione
Formula
C38H48O4
Molecular Weight 
568.764 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
  • Enantiomer: CA00571
  • InChI
    InChI=1S/C38H48O4/c1-25(17-13-19-27(3)21-23-31-29(5)33(39)35(41)37(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(40)36(42)38(32,9)10/h11-24,35-36,41-42H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t35-,36-/m1/s1
    InChIKey
    MKGRMAIAGDEUTL-HCRLDIIISA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](C1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](C1(C)C)O)\C
    XLogP
    8.136
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    1
    Complexity of molecule
    0.311
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    74.600 Å2
    Source organisms
    Actinia equina (Ref.200) - Sea anemone
    Actinia tenebrosa (Ref.200) - Sea anemone
    References
  • Ref.200 : Tauber, J. David; Fiksdahl, Anne; Liaaen-Jensen, Synnoeve, Biochemical Systematics and Ecology (1980), 8(4), 437-9., "Nor-carotenoids from sea anemones".
  • CAS
    22453-07-2
    Links to other DB
    KNApSAcK: C00023160

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