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Entry
CA01015                                                            

Classification
Carotenoid Name
Dehydrovomifoliol;
(6S)-Dehydrovomifoliol
IUPAC name (6S)-9-Apo-6-hydroxy-7,8-dihydro-epsilon-caroten-3,9-dione
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/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,16H,5-6,8H2,1-4H3/t13-/m1/s1
InChIKey
GOTOJBCLTULSGO-CYBMUJFWSA-N
Canonical SMILES
CC(=O)CC[C@@]1(O)C(=CC(=O)CC1(C)C)C
XLogP
0.224
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
0
Complexity of molecule
0.167
Number of heavy atoms
16
TPSA
(Topological Polar Surface Area) 
54.370 Å2
Source organisms
Solanum lyratum (Ref.394) - Land plant: Solanaceae: Inedible plant for humans
References
  • Ref.394 : Yue, Xi-dian; Yao, Fang; Zhang, Lei; Li, Gui-sheng; Dai, Sheng-jun, Zhongguo Zhongyao Zazhi (2014), 39(3), 453-456., "Sesquiterpenoids from Solanum lyratum".
  • CAS
    39763-33-2
    Links to other DB

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