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Entry
CA00727                                                            

Classification
Carotenoid Name
Tethyatene
IUPAC name 3,4-Didehydro-beta,chi-carotene
Formula
C40H50
Molecular Weight 
530.8 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14
Number of
conjugated multiple bonds 
14
Isomers 
  • Constitutional isomer: CA00314, CA00719, CA00721
  • InChI
    InChI=1S/C40H50/c1-30(18-13-20-32(3)23-26-38-27-25-34(5)36(7)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-35(6)22-15-29-40(39,9)10/h11-28H,29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,28-24+,30-16+,31-17+,32-20+,33-21+
    InChIKey
    MMDGAHBFSCOGTN-GEWAIPMNSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C=CCC1(C)C)/C)/C)/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C
    XLogP
    16.105
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    1
    Complexity of molecule
    0.333
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Tethya amamensis (Ref.98) - Sea sponge
    Chromatiaceae spp. (Ref.148) - purple sulfur bacteria
    References
  • Ref.98 : Tanaka, Yoshito; Soejima, Takumi; Katayama, Teruhisa, Nippon Suisan Gakkaishi (1978), 44(11), 1283-5., "Biochemical studies of the carotenoids in porifera. Distribution of the carotenoids in porifera".
  • 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".
  • CAS
    65252-69-9
    Links to other DB
    KNApSAcK: C00022805

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