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Entry
CA00315                                                            

Classification
Carotenoid Name
3,4-Didehydro-β-carotene;
3,4-Didehydro-beta-carotene
IUPAC name 3,4-Didehydro-beta,beta-carotene
Formula
C40H54
Molecular Weight 
534.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
  • Constitutional isomer: CA00042, CA00196, CA00190, CA00307, CA00710, CA00316, CA00588
  • InChI
    InChI=1S/C40H54/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-15,17-23,25-28H,16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
    InChIKey
    SONVPQQKNKXERO-JLTXGRSLSA-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)CCCC1(C)C)\C
    XLogP
    14.620
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    1
    Complexity of molecule
    0.319
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Epicoccum nigrum  - Fungi: fungus, a plant pathogen
    References

    CAS
    864-87-9
    Links to other DB
    LipidBank: VCA0019

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