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Entry
CA00175                                                            

Classification
Carotenoid Name
R.g.Keto-II
IUPAC name 1,1'-Dimethoxy-3',4'-didehydro-1,2,1',2'-tetrahydro-psi,psi-caroten-4-one
Formula
C42H60O3
Molecular Weight 
612.9 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
InChI
InChI=1S/C42H60O3/c1-34(22-15-24-36(3)25-17-27-38(5)29-19-32-41(7,8)44-11)20-13-14-21-35(2)23-16-26-37(4)28-18-30-39(6)40(43)31-33-42(9,10)45-12/h13-30H,31-33H2,1-12H3/b14-13+,22-15+,23-16+,25-17+,28-18+,29-19+,34-20+,35-21+,36-24+,37-26+,38-27+,39-30+
InChIKey
KSAQIRSWZGLSET-BOIKDPEESA-N
Canonical SMILES
COC(CCC(=O)/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(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C
XLogP
11.743
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
45
TPSA
(Topological Polar Surface Area) 
35.530 Å2
Source organisms
Rhodopseudomonas globiformis (Ref.341) - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
References
  • Ref.341 : Schmidt, Karin; Liaaen-Jensen, Synnove, Acta Chemica Scandinavica (1947-1973) (1973), 27(8), 3040-52., "acterial carotenoids.  XLII.  New keto carotenoids from Rhodopseudomonas globiformis (Rhodospirillaceae)".
  • CAS
    52062-27-8
    Links to other DB
    KNApSAcK: C00023014
    ProCarDB: C0241

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