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Entry
CA00240                                                            

Classification
Carotenoid Name
1',2'-Dihydro-3,1'-dihydroxytorulene glucoside
IUPAC name 1'-Glucosyloxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-3-ol
Formula
C46H66O7
Molecular Weight 
730.988 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: CA00103, CA00946, CA00230, CA00961, CA00212, CA00211, CA00269, CA00561
  • InChI
    InChI=1S/C46H66O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-27-39-37(6)29-38(48)30-45(39,7)8)19-13-21-34(3)22-14-23-35(4)25-16-28-46(9,10)53-44-43(51)42(50)41(49)40(31-47)52-44/h11-27,38,40-44,47-51H,28-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t38?,40-,41-,42+,43-,44+/m1/s1
    InChIKey
    RPYWOLOXAHTZJG-RFFSVHAKSA-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=C/C2=C(C)CC(CC2(C)C)O)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    10.245
    Hydrogen Bond donors
    (Lipinski's definition)
    5
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    7
    LipinskiFailures
    2
    Complexity of molecule
    0.311
    Number of heavy atoms
    53
    TPSA
    (Topological Polar Surface Area) 
    119.610 Å2
    Source organisms
    Sorangium compositum  - Deltaproteobacteria: myxobacterium
    References

    CAS
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    Links to other DB

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