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Entry
CA00835                                                            

Classification
Carotenoid Name
3-Hydroxysintaxanthin
IUPAC name (3R)-3-Hydroxy-7',8'-dihydro-7'-apo-beta-caroten-8'-one
Formula
C31H42O2
Molecular Weight 
446.646 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one ketone (10 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
  • Constitutional isomer: CA00791, CA00836
  • InChI
    InChI=1S/C31H42O2/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(6)32)15-11-16-25(3)19-20-30-27(5)21-29(33)22-31(30,7)8/h9-20,29,33H,21-22H2,1-8H3/b10-9+,15-11+,17-12+,20-19+,23-13+,24-14+,25-16+,26-18+/t29-/m1/s1
    InChIKey
    PJAPZIZSFGWFOQ-UMNNXZQXSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C
    XLogP
    7.780
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.080
    Number of heavy atoms
    33
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Persea americana (Ref.202)  - Land plant: avocado
    References
  • Ref.202 : Gross, Jeana; Gabai, Michaela; Lifshitz, Abraham; Sklarz, Benjamin, Phytochemistry (Elsevier) (1974), 13(9), 1917-21., "Structures of some carotenoids from pulp of Persea americana".
  • CAS
    35233-48-8
    Links to other DB
    KNApSAcK: C00023109

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