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Entry
CA01194                                                            

Classification
Carotenoid Name
Dihydrobisanhydrobacterioruberin;
DH-BABR
IUPAC name (2S,2'S)-2,2'-Bis-(3-methylbut-2-enyl)-3,4-didehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Formula
C50H74O2
Molecular Weight 
707.092 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
  • Constitutional isomer: CA00969, CA00930, CA00940
  • InChI
    InChI=1S/C50H74O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-33,37,47-48,51-52H,34-36,38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1
    InChIKey
    DBVNNKGZPLOLDX-VFYNWLBVSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\[C@@H](C(O)(C)C)CC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CC[C@@H](C(O)(C)C)CC=C(C)C)\C)\C
    XLogP
    15.562
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms
    Haloarcula japonica (Ref.621) - Archaea: Euryarchaeota, triangular, disc-shaped, extremely halophilic archaeon that requires high concentrations of NaCl for growth
    References
  • Ref.621 : Ying Yang, Rie Yatsunami, Ai Ando, Nobuhiro Miyoko, Toshiaki Fukui, Shinichi Takaichi, Satoshi Nakamura, "Complete Biosynthetic Pathway of the C50 Carotenoid Bacterioruberin from Lycopene in the Extremely Halophilic Archaeon Haloarcula japonica", Journal of Bacteriology, May 2015 Volume 197 Number 9.
  • CAS

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