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Entry
CA00918                                                            

Classification
Carotenoid Name
3,4,3',4'-Tetrahydrobisanhydrobacterioruberin;
Tetrahydrobisanhydrobacterioruberin;
TH-BABR
IUPAC name (2R,2'R)-Bis-(3-methylbut-2-enyl)-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Formula
C50H76O2
Molecular Weight 
709.108 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C50H76O2/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/h15-32,47-48,51-52H,33-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1
InChIKey
YDHWOAQKEXVUAU-DRYHAIIPSA-N
Canonical SMILES
C/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)/C)/C=C/C=C(/C=C/C=C(/CC[C@@H](C(O)(C)C)CC=C(C)C)\C)\C
XLogP
15.680
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
    30763-32-7
    Links to other DB
    KNApSAcK: C00023096

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