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Entry
CA00103                                                            

Classification
Carotenoid Name
Didemethylspirilloxanthin glucoside
IUPAC name 1'-(beta-D-Glucopyranosyloxy)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1-ol
Formula
C46H66O7
Molecular Weight 
730.988 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA00946, CA00230, CA00961, CA00212, CA00240, CA00211, CA00269, CA00561
  • InChI
    InChI=1S/C46H66O7/c1-34(21-13-23-36(3)25-15-27-38(5)29-17-31-45(7,8)51)19-11-12-20-35(2)22-14-24-37(4)26-16-28-39(6)30-18-32-46(9,10)53-44-43(50)42(49)41(48)40(33-47)52-44/h11-30,40-44,47-51H,31-33H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,29-17+,30-18+,34-19+,35-20+,36-23+,37-24+,38-27+,39-28+/t40-,41-,42+,43-,44+/m1/s1
    InChIKey
    UMLDVSWNTGHKOL-YNQBKWTOSA-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/C=C(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    11.034
    Hydrogen Bond donors
    (Lipinski's definition)
    5
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    7
    LipinskiFailures
    2
    Complexity of molecule
    0.050
    Number of heavy atoms
    53
    TPSA
    (Topological Polar Surface Area) 
    119.610 Å2
    Source organisms

    References

    CAS
    163595-77-5
    Links to other DB
    KNApSAcK: C00022892
    LipidBank: VCA1173

       Search other references with Google Scholar