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Entry
CA00916                                                            

Classification
Carotenoid Name
Bisanhydrobacterioruberin;
BABR
IUPAC name (2S,2'S)-2,2'-Bis-(3-methylbut-2-enyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Formula
C50H72O2
Molecular Weight 
705.076 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C50H72O2/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/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,38-34+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1
InChIKey
YSNDIOZFQNZVGY-SOGLEDDYSA-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(/C=C/[C@@H](C(O)(C)C)CC=C(C)C)\C)\C
XLogP
15.444
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
Arthrobacter glacialis  - Actinobacteria
Halococcus morrhuae (Ref.389) - Archaea: Euryarchaeota
Halobacterium salinarium (Ref.389) - Archaea: Euryarchaeota
Haloarcula japonica (Ref.621) - Archaea: Euryarchaeota, triangular, disc-shaped, extremely halophilic archaeon that requires high concentrations of NaCl for growth
References
  • Ref.389 : Mandelli, Fernanda; Miranda, Viviane S.; Rodrigues, Eliseu; Mercadante, Adriana Z., World Journal of Microbiology & Biotechnology¬†(2012),¬†28(4),¬†1781-1790., "Identification of carotenoids with high antioxidant capacity produced by extremophile microorganisms".
  • 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
    30403-59-9
    Links to other DB
    KNApSAcK: C00023095
    ProCarDB: C1060

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