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Entry
CA00577                                                            

Classification
Carotenoid Name
Hydratopyrrhoxanthinol
IUPAC name (3S,5R,6R,3'R)-3,5,6,3'-Tetrahydroxy-7',8'-didehydro-5,6-dihydro-12',13',20'-trinor-beta,beta-caroten-19,11-olide
Formula
C37H48O6
Molecular Weight 
588.754 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one lactone (8 in total)
Number of
conjugated multiple bonds 
10 including one lactone (10 in total)
Isomers 
  • Constitutional isomer: CA00413, CA00576
  • InChI
    InChI=1S/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37-/m1/s1
    InChIKey
    NKLWCOIOKXMOKC-OCOPTUJHSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C\C=C(\C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C=C/1\OC(=O)C(=C1)/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O
    XLogP
    6.331
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    1
    Complexity of molecule
    0.330
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    107.220 Å2
    Source organisms
    Gyrodinium dorsum (Ref.33) - Alga: Dinoflagellate
    References
  • Ref.33 : J. E. Joansen, W. A. Svec, and S. Liaaen-Jensen, Phytochemistry, 1974, Vol.13 pp.2261-2271, "Carotenoids of the Dinophyceae".
  • CAS
    120416-68-4
    Links to other DB
    KNApSAcK: C00023164
    MassBank: CA000123

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