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Entry
CA00239                                                            

Classification
Carotenoid Name
1',2'-Dihydro-1'-hydroxytorulene glucoside
IUPAC name 1'-Glucosyloxy-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene
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, CA00214, CA00360, CA00361
  • InChI
    InChI=1S/C46H66O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-16,18-26,28-29,40-44,47-50H,17,27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1
    InChIKey
    UEHMCDLLWVHZJQ-GUYCTAOJSA-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)CCCC2(C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    12.330
    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
    LipidBank: VCA1183

       Search other references with Google Scholar