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Entry
CA00817                                                            

Classification
Carotenoid Name
β-Micropteroxanthin;
beta-Micropteroxanthin
IUPAC name (3R)-11',12'-Dihydro-10'-apo-beta-carotene-3,10'-diol
Formula
C27H40O2
Molecular Weight 
396.59 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7
Number of
conjugated multiple bonds 
7
Isomers 
  • Constitutional isomer: CA00872, CA00871
  • InChI
    InChI=1S/C27H40O2/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/h7-9,11-14,16-17,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+/t25-/m1/s1
    InChIKey
    IXMBIKPYQQTHKK-DSCCSKJLSA-N
    Canonical SMILES
    OCCC/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
    XLogP
    6.461
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.087
    Number of heavy atoms
    29
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms
    Micropterus salmoides (Ref.236) - Bony fish: largemouth bass
    References
  • Ref.236 : Yamashita, Eiji; Arai, Shigeru; Matsuno, Takao, Comparative Biochemistry and Physiology, B: Biochemistry and Molecular Biology (1996), 113B(3), 485-9., "Metabolism of xanthophylls to vitamin A and new apocarotenoids in liver and skin of black bass, Micropterus salmoides".
  • CAS
    148031-80-5
    Links to other DB
    KNApSAcK: C00023123

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