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Entry
CA00214                                                            

Classification
Carotenoid Name
Saproxanthin rhamnoside
IUPAC name 1'-Rhamnosyloxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-3-ol
Formula
C46H66O6
Molecular Weight 
714.988 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
  • Constitutional isomer: CA00101, CA01058, CA00239, CA00360, CA00361
  • InChI
    InChI=1S/C46H66O6/c1-32(18-12-13-19-33(2)21-16-25-36(5)27-28-40-37(6)30-39(47)31-45(40,8)9)20-14-22-34(3)23-15-24-35(4)26-17-29-46(10,11)52-44-43(50)42(49)41(48)38(7)51-44/h12-28,38-39,41-44,47-50H,29-31H2,1-11H3/b13-12+,20-14+,21-16+,23-15+,26-17+,28-27+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,39?,41-,42+,43+,44+/m0/s1
    InChIKey
    OSSWTAMSLURNPU-DOZIFYCASA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CC(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/CC(O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)(C)C)\C)\C
    XLogP
    10.948
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.314
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    99.380 Å2
    Source organisms
    Sorangium compositum  - Deltaproteobacteria: myxobacterium
    References

    CAS
    -
    Links to other DB

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