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Entry
CA00951                                                            

Classification
Carotenoid Name
(3'Z,5'Z)-Torulene
IUPAC name (3'Z,5'Z)-3',4'-Didehydro-beta,psi-carotene
Formula
C40H54
Molecular Weight 
534.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
  • Cis/trans isomer: CA00190
  • InChI
    InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13-,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24-,36-25+,37-27+
    InChIKey
    AIBOHNYYKWYQMM-NALUWMLISA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(\C=C/C=C(C)C)/C)\C
    XLogP
    14.618
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    2
    Complexity of molecule
    0.064
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Celastrus orbiculatus (Ref.205) - Land plant
    References
  • Ref.205 : Takashi Maoka, Phytochemistry, vol. 70, Issue 7, May 2009, pp.920-923, "Sterically hindered carotenoids with 3Z, 5Z configuration from the seeds of oriental bitter sweet, Celastrus orbiculatus".
  • CAS
    1172110-65-4
    Links to other DB

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