Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00721   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00721                                                            

Classification
Carotenoid Name
Tethyanine
IUPAC name 3,4-Didehydro-beta,phi-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, CA00727
  • InChI
    InChI=1S/C40H50/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/h11-28H,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+
    InChIKey
    UCGGIODJLWGWGY-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)C=CCC1(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.368) - Sea sponge
    References
  • Ref.368 : Tanaka, Yoshito; Yamamoto, Atsushi, Nippon Suisan Gakkaishi¬†(1984),¬†50(10),¬†1787., "The structure of a new carotenoid tethyanine in sea sponge Tethya amamensis".
  • CAS
    94664-02-5
    Links to other DB
    KNApSAcK: C00022803

       Search other references with Google Scholar