Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00540   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00540                                                            

Classification
Carotenoid Name
4-Keto-3',4'-dehydro-β-carotene;
3',4'-didehydro-β-caroten-4-one;
4-Keto-3',4'-dehydro-beta-carotene;
3',4'-didehydro-beta-caroten-4-one
IUPAC name 3',4'-Didehydro-beta,beta-caroten-4-one
Formula
C40H52O
Molecular Weight 
548.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
  • Constitutional isomer: CA00160, CA00254, CA00255, CA00320, CA00364, CA00460, CA00724, CA00729
  • InChI
    InChI=1S/C40H52O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-26H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
    InChIKey
    ROUDKXHBGQMOSU-QQGJMDNJSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C=CCC1(C)C)\C
    XLogP
    12.647
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.323
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms
    Xantho poressa (Ref.307) - Crustacean: crab
    References
  • Ref.307 : Bilaus, Corina; Nicoara, Elena; Bodea, C.; Petrescu, I., Studii si Cercetari de Biochimie (1972), 15(1), 5-8., "Carotenoids of the decapod Crustacean Xantho poressa".
  • CAS
    991-90-2
    Links to other DB

       Search other references with Google Scholar