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Entry
CA00926                                                            

Classification
Carotenoid Name
Trisanhydrobacterioruberin
IUPAC name 2,2'-Bis(3-methylbut-2-enyl)-3,4,3',4'-tetradehydro-1,2-dihydro-psi,psi-caroten-1-ol
Formula
C50H70O
Molecular Weight 
687.06 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14
Number of
conjugated multiple bonds 
14
Isomers 
InChI
InChI=1S/C50H70O/c1-39(2)31-35-48(41(5)6)36-33-46(11)29-19-27-44(9)25-17-23-42(7)21-15-16-22-43(8)24-18-26-45(10)28-20-30-47(12)34-38-49(50(13,14)51)37-32-40(3)4/h15-34,36,38,49,51H,35,37H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,38-34+,42-21+,43-22+,44-25+,45-26+,46-29+,47-30+
InChIKey
ITKQGMYWKIZFRV-IHSOVVFFSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(=C(C)C)CC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C(C(O)(C)C)CC=C(C)C)\C)\C
XLogP
16.807
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
51
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Halococcus morrhuae (Ref.389) - Archaea: Euryarchaeota
Halobacterium salinarium (Ref.389) - Archaea: Euryarchaeota
Halobacterium sp.  - Archaea: Euryarchaeota
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".
  • CAS
    30563-23-6
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