Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00843   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00843                                                            

Classification
Carotenoid Name
3-oxo-α-Ionol;
3-oxo-alpha-Ionol;
(6R,9S)-9,10-dihydroxy-4-megastigmen-3-one
IUPAC name (6R,9S)-9,10-dihydro-9,19-dihydroxy-9-apo-epsilonn-caroten-3-one
Formula
C13H20O3
Molecular Weight 
224.29 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2 including one ketone (2 in total)
Number of
conjugated multiple bonds 
2 including one ketone (2 in total)
Isomers 
InChI
InChI=1S/C13H20O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h4-6,10,12,14-15H,7-8H2,1-3H3/b5-4+/t10-,12-/m0/s1
InChIKey
QNFGCJUWVHQNGF-XVHVLHHCSA-N
Canonical SMILES
OC[C@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)C)O
XLogP
1.047
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
0
Complexity of molecule
0.167
Number of heavy atoms
16
TPSA
(Topological Polar Surface Area) 
57.530 Å2
Source organisms
Vitis sp. (Ref.155) - Land plant: grapevine
References
  • Ref.155 : N. Takatani, K. Nishida, T. Sawabe, T. Maoka, K. Miyashita, M. Hosokawa, Applied Microbiology and Biotechnology (2014), Volume 98, Issue 15, pp 6633-6640, "Identification of a novel carotenoid, 2'-isopentenylsaproxanthin, by Jejuia pallidilutea strain 11shimoA1 and its increased production under alkaline condition".
  • CAS
    34318-21-3
    Links to other DB

       Search other references with Google Scholar