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Entry
CA00897                                                            

Classification
Carotenoid Name

IUPAC name 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate
Formula
C43H60O4
Molecular Weight 
640.91 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 and 2 including one carboxylic acid methyl ester and one ester (11 in total)
Number of
conjugated multiple bonds 
9 and 2 including one carboxylic acid methyl ester and one ester (11 in total)
Isomers 
  • Constitutional isomer: CA00274
  • InChI
    InChI=1S/C43H60O4/c1-34(2)19-13-22-37(5)24-15-25-38(6)27-16-29-40(8)33-42(44)47-32-18-30-39(7)26-14-23-35(3)20-11-12-21-36(4)28-17-31-41(9)43(45)46-10/h11-12,14,17-21,23-24,26-28,30-31,33H,13,15-16,22,25,29,32H2,1-10H3/b12-11+,23-14+,28-17+,30-18+,35-20+,36-21+,37-24+,38-27+,39-26+,40-33+,41-31+
    InChIKey
    BDQPHVXKHSHKOA-DFQHZSDOSA-N
    Canonical SMILES
    COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/COC(=O)/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)/C)/C
    XLogP
    12.686
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    47
    TPSA
    (Topological Polar Surface Area) 
    52.600 Å2
    Source organisms
    Bixa orellana (Ref.143) - Land plant: Bixaceae
    References
  • Ref.143 : Mercadante, A. Z.; Steck, A.; Pfander, H., Phytochemistry (1999), 52(1), 135-139., "Three minor carotenoids from annatto (Bixa orellana) seeds".
  • CAS
    247030-33-7
    Links to other DB
    KNApSAcK: C00023150

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