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Entry
CA00760                                                            

Classification
Carotenoid Name
Sapotexanthin
IUPAC name (all-E,5'R)-beta,kappa-carotene-6'-one
Formula
C40H56O
Molecular Weight 
552.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Provitamin A (Ref.170).
  • Number of
    conjugated double bonds 
    11 including one ketone (11 in total)
    Number of
    conjugated multiple bonds 
    11 including one ketone (11 in total)
    Isomers 
    InChI
    InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-14,17-22,24-27H,15-16,23,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24+,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/m0/s1
    InChIKey
    YWYZMPABROOXTM-BKGWKKLQSA-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(=O)[C@]1(C)CCCC1(C)C)\C
    XLogP
    13.429
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.309
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms
    Pouteria sapota (Ref.170) - Land plant
    References
  • Ref.170 : Murillo E, McLean R, Britton G, Agócs A, Nagy V, Deli J., J Nat Prod. 2011 Feb 25;74(2):283-5. doi: 10.1021/np1006982. Epub 2011 Jan 7., "Sapotexanthin, an A-provitamin carotenoid from red mamey (Pouteria sapota).".
  • CAS
    1263310-75-3
    Links to other DB

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