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Entry
CA00621                                                            

Classification
Carotenoid Name
Helenien;
Lutein dipalmitate
IUPAC name (3R,3'R,6'R)-3,3'-Dihexadecanoyloxy-beta,epsilon-carotene
Formula
C72H116O4
Molecular Weight 
1045.648 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: CA00390
  • InChI
    InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1
    InChIKey
    YHGJHDJZIOYZIR-URPSFYETSA-N
    Canonical SMILES
    CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)C
    XLogP
    28.063
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    2
    Complexity of molecule
    0.156
    Number of heavy atoms
    76
    TPSA
    (Topological Polar Surface Area) 
    52.600 Å2
    Source organisms
    Helianthus annuus  - Land plant: sunflower
    References

    CAS
    547-17-1
    Links to other DB
    KNApSAcK: C00003774

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