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Entry
CA00568                                                            

Classification
Carotenoid Name
Bisdehydro-β-carotene-2-carboxylic acid;
Bisdehydro-beta-carotene-2-carboxylic acid
IUPAC name 3,4,3',4'-Tetradehydro-beta,beta-carotene-2-carboxylic acid
Formula
C41H52O2
Molecular Weight 
576.826 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including one ester (14 in total)
Number of
conjugated multiple bonds 
14 including one ester (14 in total)
Isomers 
  • Constitutional isomer: CA00734, CA00733
  • InChI
    InChI=1S/C41H52O2/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-40(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(39(42)43)41(37,9)10/h11-28,38H,29H2,1-10H3,(H,42,43)/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20+,33-21+
    InChIKey
    CRGALRMPYMAATA-VTSYBOBWSA-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/C1=C(C)C=CC(C1(C)C)C(=O)O)\C
    XLogP
    13.035
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.316
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Micrococcus roseus  - Actinobacteria
    References

    CAS
    138523-03-2
    Links to other DB
    ProCarDB: C1083

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