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Entry
CA00173                                                            

Classification
Carotenoid Name
R.g.Keto-VII
IUPAC name 1'-Hydroxy-1-methoxy-1,2,1',2',7',8'-hexahydro-psi,psi-caroten-4-one
Formula
C41H62O3
Molecular Weight 
602.906 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one ketone (10 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
InChI
InChI=1S/C41H62O3/c1-33(21-14-23-35(3)24-16-26-37(5)28-18-31-40(7,8)43)19-12-13-20-34(2)22-15-25-36(4)27-17-29-38(6)39(42)30-32-41(9,10)44-11/h12-15,17,19-23,25-27,29,43H,16,18,24,28,30-32H2,1-11H3/b13-12+,21-14+,22-15+,27-17+,33-19+,34-20+,35-23+,36-25+,37-26+,38-29+
InChIKey
ROEFDDKNUCSGSE-OXSCYCTNSA-N
Canonical SMILES
COC(CCC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCCC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C
XLogP
11.380
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
46.530 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
    52062-31-4
    Links to other DB
    KNApSAcK: C00023016

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