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Entry
CA00121                                                            

Classification
Carotenoid Name
3,4,3',4'-Tetradehydrorhodopin;
1-OH-3,4,3',4'-Tetradehydrolycopene
IUPAC name 3,4,3',4'-Tetradehydro-1,2-dihydro-psi,psi-caroten-1-ol
Formula
C40H54O
Molecular Weight 
550.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14
Number of
conjugated multiple bonds 
14
Isomers 
InChI
InChI=1S/C40H54O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-31,41H,32H2,1-10H3/b12-11+,22-13+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
InChIKey
GDBKJKRVPJLKNL-XJEUCKQZSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C
XLogP
13.322
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
41
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Rhodobacter sphaeroides (Ref.208) - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
References
  • Ref.208 : M Albrecht, A Ruther, G Sandmann, J. Bacteriol. December 1997 vol. 179 no. 23 7462-7467, "Purification and biochemical characterization of a hydroxyneurosporene desaturase involved in the biosynthetic pathway of the carotenoid spheroidene in Rhodobacter sphaeroides.".
  • CAS

    Links to other DB
    LipidBank: VCA1099

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