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Entry
CA00650                                                            

Classification
Carotenoid Name
6'-Hydroxysiphonaxanthin
IUPAC name (3R,5R,6-)-3,19,3',6'-Tetrahydroxy-7,8-dihydro-beta,epsilon-caroten-8 one
Formula
C40H56O5
Molecular Weight 
616.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone (9 in total)
Number of
conjugated multiple bonds 
9 including one ketone (9 in total)
Isomers 
  • Constitutional isomer: CA01077, CA00424, CA00512, CA00513, CA01080, CA01081
  • InChI
    InChI=1S/C40H56O5/c1-28(16-12-17-30(3)20-21-40(45)32(5)23-35(43)26-39(40,8)9)14-10-11-15-29(2)18-13-19-33(27-41)37(44)24-36-31(4)22-34(42)25-38(36,6)7/h10-21,23,34-35,41-43,45H,22,24-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,40?/m1/s1
    InChIKey
    YQJDYMVGIAROMZ-SLYFCCOISA-N
    Canonical SMILES
    OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1(O)C(C)(C)C[C@H](C=C1C)O)/C)/C)\C)/C(=O)CC1=C(C)C[C@H](CC1(C)C)O
    XLogP
    6.217
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    2
    Complexity of molecule
    0.297
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    97.990 Å2
    Source organisms
    Pyramimonas amylifera (Ref.46) - Green alga: Prasinophyte
    References
  • Ref.46 : E. S. Egeland, R. R. L. Guillard, and S. Liaaen-Jensen, Phytochemistry, Vol. 44, No. 6, pp.1087-1097, 1997, "Additional carotenoid prototype representatices and general chemosystematic evaluation of carotenoids in prasinophyceae (chlorophyta)".
  • CAS
    958773-05-2
    Links to other DB
    LipidBank: VCA1122

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