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Entry
CA00797                                                            

Classification
Carotenoid Name
Thiothece-425
IUPAC name 1-Methoxy-4-oxo-1,2-dihydro-12'-apo-psi-caroten-12'-al
Formula
C26H36O3
Molecular Weight 
396.548 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone and one aldehyde (9 in total)
Number of
conjugated multiple bonds 
9 including one ketone and one aldehyde (9 in total)
Isomers 
InChI
InChI=1S/C26H36O3/c1-21(12-8-9-13-23(3)20-27)14-10-15-22(2)16-11-17-24(4)25(28)18-19-26(5,6)29-7/h8-17,20H,18-19H2,1-7H3/b9-8+,14-10+,16-11+,21-12+,22-15+,23-13+,24-17+
InChIKey
UPQWPKXSLBUERR-IATSONSVSA-N
Canonical SMILES
O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)CCC(OC)(C)C)\C)\C)\C)/C
XLogP
5.690
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
29
TPSA
(Topological Polar Surface Area) 
43.370 Å2
Source organisms
Thiocystis gelatinosa (Ref.245) - 
References
  • Ref.245 : Andrewes, A. G.; Liaaen-Jensen, S., Acta Chemica Scandinavica (1947-1973) (1972), 26(6), 2194-204., "Bacterial carotenoids.  XXXVII.  Carotenoids of Thiorhodaceae.  9.  Structural elucidation of five minor carotenoids from Thiothece gelatinosa".
  • CAS
    38740-38-4
    Links to other DB

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