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Entry
CA00159                                                            

Classification
Carotenoid Name
3,4-Didehydro-1,2-dihydrolycopen-20-al
IUPAC name 3,4-Didehydro-1,2-dihydro-psi,psi-caroten-20-al
Formula
C40H54O
Molecular Weight 
550.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one aldehyde (13 in total)
Number of
conjugated multiple bonds 
13 including one aldehyde (13 in total)
Isomers 
InChI
InChI=1S/C40H54O/c1-33(2)18-12-21-36(6)24-15-27-38(8)26-14-23-35(5)20-10-11-30-40(32-41)31-17-29-39(9)28-16-25-37(7)22-13-19-34(3)4/h10-11,13-18,20,22-32,34H,12,19,21H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,31-17+,35-20+,36-24+,37-25+,38-26+,39-29+,40-30-
InChIKey
RVITUWWAPCDXAD-BUHXKAACSA-N
Canonical SMILES
O=C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/CC(C)C)\C)\C
XLogP
13.918
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
17.070 Å2
Source organisms
Rhodopseudomonas viridis (Ref.120) - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
References
  • Ref.120 : Britton, George; Malhotra, Harish C.; Singh, Raj K.; Goodwin, Trevor W.; Ben-Aziz, Avraham, Phytochemistry (Elsevier) (1976), 15(11), 1749-51., "Cross-​conjugated carotenoid aldehydes in Rhodopseudomonas viridis".
  • CAS
    -
    Links to other DB
    KNApSAcK: C00022959

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