Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00123   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00123                                                            

Classification
Carotenoid Name
Hydroxydemethylspheroidene;
OH-Demethylspheroidene
IUPAC name 3,4-Didehydro-1,2,1',2',7',8'-hexahydro-psi,psi-carotene-1,1'-diol
Formula
C40H60O2
Molecular Weight 
572.88 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
  • Constitutional isomer: CA00088, CA00225, CA00333
  • InChI
    InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,17,19-25,27-29,41-42H,16,18,26,30-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,29-17+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
    InChIKey
    QWBRVLJPJJNHCQ-SDTALWBMSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\CC(O)(C)C)/C)/C)/C)/C=C/C=C(/CC/C=C(/CCCC(O)(C)C)\C)\C
    XLogP
    12.298
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms

    References

    CAS

    Links to other DB
    LipidBank: VCA1131
    ProCarDB: C1929

       Search other references with Google Scholar