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Entry
CA00083                                                            

Classification
Carotenoid Name
Rhodopinol;
Warmingol
IUPAC name (13Z)-1,2-Dihydro-psi,psi-carotene-1,20-diol
Formula
C40H58O2
Molecular Weight 
570.864 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C40H58O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,41-42H,12,17,20,28,31-32H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+
InChIKey
XMXRPRQNVZIVTC-XQHLYSSHSA-N
Canonical SMILES
OC/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=C/C=C(/CCCC(O)(C)C)\C)\C
XLogP
11.597
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Chromatium warmingii Migula (Ref.350) - purple sulfur bacteria
Lamprocystis roseopersicina (Ref.121) - purple sulfur bacteria
Lamprocystis roseopersicina (Ref.351) - purple sulfur bacteria
Thiodictyon strain 3011 (Ref.351) - purple sulfur bacteria
References
  • Ref.350 : Aasen, Arne J.; Liaaen Jensen, Synnoev, Acta Chemica Scandinavica (1947-1973) (1967), 21(8), 2185-204., "Bacterial carotenoids.  XXIV.  Carotenoids of Thiorhodaceae.  7 Cross-conjugated carotenals".
  • 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".
  • 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
    17904-60-8
    Links to other DB
    KNApSAcK: C00022889
    LipidBank: VCA1162
    ProCarDB: C0510

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