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Entry
CA00144                                                            

Classification
Carotenoid Name
Demethylspheroidene glucoside
IUPAC name 1-Glucosyloxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene
Formula
C46H68O6
Molecular Weight 
717.004 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
  • Constitutional isomer: CA00102, CA00210
  • InChI
    InChI=1S/C46H68O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-12,14-15,17-21,23-27,29-31,41-45,47-50H,13,16,22,28,32-33H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45+/m1/s1
    InChIKey
    XFZVFJBUSCMSAZ-XFRABBDPSA-N
    Canonical SMILES
    OC[C@H]1O[C@@H](OC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    12.298
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.050
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    99.380 Å2
    Source organisms

    References

    CAS
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    Links to other DB

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