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Entry
CA00997                                                            

Classification
Carotenoid Name
Lycopen-19-al
IUPAC name (9Z)-psi,psi-Caroten-19-al
Formula
C40H54O
Molecular Weight 
550.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one aldehyde (12 in total)
Number of
conjugated multiple bonds 
12 including one aldehyde (12 in total)
Isomers 
InChI
InChI=1S/C40H54O/c1-33(2)18-12-22-37(7)25-15-27-39(9)26-14-24-35(5)20-10-11-21-36(6)28-16-30-40(32-41)31-17-29-38(8)23-13-19-34(3)4/h10-11,14-21,24-32H,12-13,22-23H2,1-9H3/b11-10+,24-14+,27-15+,28-16+,31-17+,35-20+,36-21+,37-25+,38-29+,39-26+,40-30+
InChIKey
HBDGHUUJZALTSD-SUQVQCIOSA-N
Canonical SMILES
O=C/C(=C/C=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(/CCC=C(C)C)\C
XLogP
13.175
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
Lamprocystis roseopersicina (Ref.121) - purple sulfur bacteria
References
  • Ref.121 : Pfennig, Norbert; Markham, M. Clare; Liaaen-Jensen, Synnoeve, Archiv fuer Mikrobiologie (1968), 62, 178-91., "Carotenoids of Thiorhodaceae. VIII. Isolation and characterization of a Thiothece, Lamprocystis, and Thiodictyon strain and their carotenoid pigments".
  • CAS
    17884-82-1
    Links to other DB

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