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Entry
CA00722                                                            

Classification
Carotenoid Name
β-Isorenieratene;
beta-Isorenieratene
IUPAC name beta,phi-Carotene
Formula
C40H52
Molecular Weight 
532.816 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA00068, CA00704, CA00716, CA00319
  • InChI
    InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+
    InChIKey
    NMMZEYGYFYIADS-FOHJNKRASA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
    XLogP
    16.219
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    1
    Complexity of molecule
    0.326
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Chromatiaceae spp. (Ref.148) - purple sulfur bacteria
    Pelochromatium selenoides (Ref.94) - purple sulfur bacteria
    Pelochromatium roseum (Ref.94) - purple sulfur bacteria
    References
  • Ref.148 : Schaeffer, Philippe; Adam, Pierre; Wehrung, Patrick; Albrecht, Pierre, Tetrahedron Letters (1997), 38(48), 8413-8416., "Novel aromatic carotenoid derivatives from sulfur photosynthetic bacteria in sediments".
  • Ref.94 : Abella, C. A.; Cristina, X. P.; Martinez, A.; Pibernat, I.; Vila, X., Archives of Microbiology (1998), 169(5), 452-459., "Two new motile phototrophic consortia: "Chlorochromatium lunatum" and "Pelochromatium selenoides".
  • CAS
    4382-02-9
    Links to other DB
    KEGG COMPOUND: C16340
    KNApSAcK: C00022804
    LipidBank: VCA1041
    ProCarDB: C0750

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