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Entry
CA00991                                                            

Classification
Carotenoid Name
(9Z)-Zeaxanthin dirhamnoside
IUPAC name (9Z,3R,3'R)-3,3'-Di-(alpha-L-rhamnopyranosyloxy)-beta,beta-carotene
Formula
C52H76O10
Molecular Weight 
861.128 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
  • Cis/trans isomer: CA00362
  • InChI
    InChI=1S/C52H76O10/c1-31(19-15-21-33(3)23-25-41-35(5)27-39(29-51(41,9)10)61-49-47(57)45(55)43(53)37(7)59-49)17-13-14-18-32(2)20-16-22-34(4)24-26-42-36(6)28-40(30-52(42,11)12)62-50-48(58)46(56)44(54)38(8)60-50/h13-26,37-40,43-50,53-58H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21-,34-22+/t37-,38-,39+,40+,43-,44-,45+,46+,47+,48+,49+,50+/m0/s1
    InChIKey
    BIAXCAJWQUJNIG-AFJGUVJSSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)/C)/C)/C=C/C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)/C
    XLogP
    9.754
    Hydrogen Bond donors
    (Lipinski's definition)
    6
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    10
    LipinskiFailures
    3
    Complexity of molecule
    0.319
    Number of heavy atoms
    62
    TPSA
    (Topological Polar Surface Area) 
    158.300 Å2
    Source organisms
    Sulfolobus shibatae (Ref.330) - Archaea: Crenarchaeota
    References
  • Ref.330 : Kull, Daniel R.; Pfander, Hanspeter, Journal of Natural Products¬†(1997),¬†60(4),¬†371-374., "Isolation and Structure Elucidation of Carotenoid Glycosides from the Thermoacidophilic Archaea Sulfolobus shibatae".
  • CAS
    186525-04-2
    Links to other DB

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