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Entry
CA00857                                                            

Classification
Carotenoid Name
19-Hexanoyloxyparacentrone 3-acetate
IUPAC name 3-Ethanoyloxy-19-hexanoyloxy-5-hydroxy-6,7-didehydro-5,6,7',8'-tetrahydro-7'-apo-beta-caroten-8'-one
Formula
C39H54O6
Molecular Weight 
618.822 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/C39H54O6/c1-10-11-12-23-36(41)45-28-33(24-25-35-38(6,7)26-34(37(42)44-9)27-39(35,8)43)22-16-20-30(3)18-14-13-17-29(2)19-15-21-31(4)32(5)40/h13-22,24,34,43H,10-12,23,26-28H2,1-9H3/b14-13+,19-15+,20-16+,29-17+,30-18+,31-21+,33-22-
InChIKey
OVIMSPHPFDYGIK-WAYYVSFESA-N
Canonical SMILES
CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)C)/C)/C)\C)/C=C=C1C(C)(C)CC(CC1(C)O)C(=O)OC
XLogP
9.557
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
2
Complexity of molecule
0.061
Number of heavy atoms
45
TPSA
(Topological Polar Surface Area) 
89.900 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
    60147-89-9
    Links to other DB

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