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Entry
CA00753                                                            

Classification
Carotenoid Name
Bastaxanthol B
IUPAC name (3R,1'R,5'R)-3,19-Dihydroxy-3',6'-dioxo-7,8-didehydro-beta,kappa-caroten-17'-al
Formula
C40H50O5
Molecular Weight 
610.800 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 
11 including one ketone (11 in total)
Isomers 
InChI
InChI=1S/C40H50O5/c1-29(15-11-16-31(3)19-22-37(45)40(8)26-35(44)25-39(40,7)28-42)13-9-10-14-30(2)17-12-18-33(27-41)20-21-36-32(4)23-34(43)24-38(36,5)6/h9-19,22,28,34,41,43H,23-27H2,1-8H3/b10-9+,15-11+,17-12+,22-19+,29-13+,30-14+,31-16+,33-18-/t34-,39+,40+/m1/s1
InChIKey
FHUDTEAFSDROQF-JUSQSBOQSA-N
Canonical SMILES
OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[C@]1(C)CC(=O)C[C@@]1(C)C=O)/C)/C)\C)/C#CC1=C(C)C[C@H](CC1(C)C)O
XLogP
6.332
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
5
LipinskiFailures
2
Complexity of molecule
0.316
Number of heavy atoms
45
TPSA
(Topological Polar Surface Area) 
91.670 Å2
Source organisms
Ianthella basta (Ref.600) - Sea sponge
References
  • Ref.600 : Enrique Murillo, Veronika Nagy, Attila Agócs and József Deli, Carotenoids, 2013 Nova Science Publishers, Inc., ISBN: 978-1-62808-622-5, Chapter III, "Carotenoids with κ-End Group".
  • CAS
    -
    Links to other DB
    KNApSAcK: C00023071

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