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Entry
CA00122                                                            

Classification
Carotenoid Name
3',4'-Dehydrorhodopin;
1-OH-3',4'-Didehydrolycopene;
1'-Hydroxy-3,4-didehydrolycopene
IUPAC name 3',4'-Didehydro-1,2-dihydro-psi,psi-caroten-1-ol
Formula
C40H56O
Molecular Weight 
552.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C40H56O/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/h11-17,19-30,41H,18,31-32H2,1-10H3/b12-11+,22-13+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
InChIKey
SBVLKWMQRFTYPE-WRNKADOOSA-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(/CCCC(O)(C)C)\C)\C
XLogP
13.436
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
Roseospira marina (Ref.338) - Alphaproteobacteria: purple non-sulfur bacteria
Roseospira goensis (Ref.338) - Alphaproteobacteria: purple non-sulfur bacteria
Roseospira visakhapatnamensis (Ref.338) - Alphaproteobacteria: 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.".
  • Ref.338 : Takaichi, Shinichi; Maoka, Takashi; Sasikala, Ch.; Ramana, Ch. V.; Shimada, Keizo, Current Microbiology¬†(2011),¬†63(1),¬†75-80., "Genus specific unusual carotenoids in purple bacteria, Phaeospirillum and Roseospira: Structures and biosyntheses".
  • CAS
    6806-83-3
    Links to other DB
    LipidBank: VCA1095

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