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Entry
CA00718                                                            

Classification
Carotenoid Name
Thiothece-484
IUPAC name Methyl 1'-methoxy-4'-oxo-1',2'-dihydro-chi,psi-caroten-16 (or 17 or 18)-oate
Formula
C42H54O4
Molecular Weight 
622.852 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
15 including one ketone and one carboxylic acid methyl ester (15 intotal)
Number of
conjugated multiple bonds 
15 including one ketone and one carboxylic acid methyl ester (15 intotal)
Isomers 
InChI
InChI=1S/C42H54O4/c1-31(19-14-21-33(3)23-16-24-35(5)40(43)29-30-42(8,9)46-11)17-12-13-18-32(2)20-15-22-34(4)25-26-38-27-28-39(41(44)45-10)37(7)36(38)6/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,26-25+,31-17+,32-18+,33-21+,34-22+,35-24+
InChIKey
BMUXIZRXKLVBBN-MQHHHOMYSA-N
Canonical SMILES
COC(=O)c1ccc(c(c1C)C)/C=C/C(=C/C=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)/C
XLogP
12.607
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.060
Number of heavy atoms
46
TPSA
(Topological Polar Surface Area) 
52.600 Å2
Source organisms
Thiocystis gelatinosa  - 
Thiothece gelatinosa (Ref.351) - purple sulfur bacteria
References
  • Ref.351 : Francis, G. W.; Liaaen Jensen, Synnoeve, Acta Chemica Scandinavica (1947-1973) (1970), 24(8), 2705-12., "Bacterial carotenoids.  XXXIII.  Carotenoids of thiorhodaceae.  9.  Structures of the carotenoids of the rhodopinal series".
  • CAS
    38647-08-4
    Links to other DB

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