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Entry
CA00816                                                            

Classification
Carotenoid Name
7,8-Didehydro-β-micropteroxanthin;
7,8-Didehydro-beta-micropteroxanthin
IUPAC name (3R)-7,8-Didehydro-11',12'-dihydro-10'-apo-beta-carotene-3,10'-diol
Formula
C27H38O2
Molecular Weight 
394.574 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
5
Number of
conjugated multiple bonds 
7
Isomers 
  • Constitutional isomer: CA00815
  • InChI
    InChI=1S/C27H38O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,21-11+,22-12+,23-14+/t25-/m1/s1
    InChIKey
    WBZDTPSENKZGHB-VQQRCJBESA-N
    Canonical SMILES
    OCCC/C(=C/C=C/C=C(/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C
    XLogP
    6.427
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.090
    Number of heavy atoms
    29
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms
    Micropterus salmoides (Ref.226) - Bony fish: largemouth bass
    References
  • Ref.226 : Yamashita Eiji, Matsuno Takao, Nippon Suisan Gakkaishi¬†(1992),¬†58(12),¬†2277-82. "A series of new apocarotenoids from the black bass".
  • CAS
    148031-76-9
    Links to other DB
    KNApSAcK: C00023122

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