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Entry
CA01024                                                            

Classification
Carotenoid Name
Annuionone H
IUPAC name 12-Apo-17,5-epoxy-2,9-dihydroxy- 5,6,9,10,11,12-hexahydro-beta-caroten-3-one
Formula
C16H26O4
Molecular Weight 
282.368 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
0
Isomers 
InChI
InChI=1S/C16H26O4/c1-5-10(2)11(17)6-7-13-15(3)9-20-16(13,4)8-12(18)14(15)19/h6-7,10-11,13-14,17,19H,5,8-9H2,1-4H3/b7-6+/t10?,11?,13-,14?,15-,16-/m1/s1
InChIKey
BYXLHWMYPCTLJI-HRJTWFARSA-N
Canonical SMILES
CCC(C(/C=C/[C@H]1[C@@]2(C)OC[C@]1(C)C(C(=O)C2)O)O)C
XLogP
1.650
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
0
Complexity of molecule
0.174
Number of heavy atoms
20
TPSA
(Topological Polar Surface Area) 
66.760 Å2
Source organisms
Helianthus annuus (Ref.402) - Land plant: sunflower
References
  • Ref.402 : Anjum, Tehmina; Bajwa, Rukhsana, Phytochemistry (Elsevier) (2005), 66(16), 1919-1921., "A bioactive annuionone from sunflower leaves".
  • CAS
    866925-33-9
    Links to other DB

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