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Entry
CA00796                                                            

Classification
Carotenoid Name
Methyl mannosyl-3,4-dehydro-apo-8'-lycopenoate;
Methyl hexosyl-3,4-dehydro-apo-8'-lycopenoate
IUPAC name Methyl 1-mannosyloxy-3,4-didehydro-1,2-dihydro-8'-apo-psi-caroten-8'-oate
Formula
C37H52O8
Molecular Weight 
624.786 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
  • Constitutional isomer: CA01007
  • InChI
    InChI=1S/C37H52O8/c1-26(15-9-10-16-27(2)21-13-23-30(5)35(42)43-8)17-11-18-28(3)19-12-20-29(4)22-14-24-37(6,7)45-36-34(41)33(40)32(39)31(25-38)44-36/h9-23,31-34,36,38-41H,24-25H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,26-15+,27-16+,28-18+,29-20+,30-23+/t31-,32-,33+,34+,36+/m1/s1
    InChIKey
    WBEFBIPYSADVHW-WMYUGMLASA-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(/C(=O)OC)\C)\C)/C)/C)/C)(C)C)[C@H]([C@H]([C@@H]1O)O)O
    XLogP
    7.520
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    8
    LipinskiFailures
    2
    Complexity of molecule
    0.062
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    125.680 Å2
    Source organisms

    References

    CAS
    26122-89-4
    Links to other DB

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