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Entry
CA00535                                                            

Classification
Carotenoid Name
19'-Hydroxyfucoxanthin (19'-butanoate)
IUPAC name 19'-Butanoyloxy-5,6-epoxy-3'-ethanoyloxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one
Formula
C47H66O8
Molecular Weight 
758.998 g/mol
Structure   
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 
InChI
InChI=1S/C47H66O8/c1-12-13-16-27-53-42(51)37(25-26-41-43(6,7)30-39(54-36(5)48)31-45(41,10)52)24-18-22-34(3)20-15-14-19-33(2)21-17-23-35(4)40(50)32-47-44(8,9)28-38(49)29-46(47,11)55-47/h14-15,17-25,38-39,49,52H,12-13,16,27-32H2,1-11H3/b15-14+,21-17+,22-18+,33-19+,34-20+,35-23+,37-24-/t26-,38-,39-,45+,46+,47-/m0/s1
InChIKey
DFDLUTSJZKPDMG-YQRBBONJSA-N
Canonical SMILES
CCCCCOC(=O)/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)\C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C
XLogP
10.622
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
2
Complexity of molecule
0.256
Number of heavy atoms
55
TPSA
(Topological Polar Surface Area) 
122.660 Å2
Source organisms
Phaeocystis sp. (Ref.31) - Alga: Haptophyte
References
  • Ref.31 : R. Berger, and S. Liaaen-Jensen, Biochemical Systematics and Ecology, 1977, Vol. 5, pp.71-75 "Carotenoids of Prymnesiophyceae (Haptophyceae)* ".
  • CAS
    -
    Links to other DB
    LipidBank: VCA0057

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