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Entry
CA00885                                                            

Classification
Carotenoid Name
Retro-C18-dione
IUPAC name 9,10-Dihydro-10,9'-retro-9,9'-diapocarotene-9,9'-dione
Formula
C18H22O2
Molecular Weight 
270.356 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including two ketones (8 in total)
Number of
conjugated multiple bonds 
8 including two ketones (8 in total)
Isomers 
InChI
InChI=1S/C18H22O2/c1-15(11-7-13-17(3)19)9-5-6-10-16(2)12-8-14-18(4)20/h5-14H,1-4H3/b9-5+,10-6+,13-7+,14-8+,15-11+,16-12+
InChIKey
QZHDVYDCBCWFDS-VQWIOURXSA-N
Canonical SMILES
C/C(=C\C=C\C(=O)C)/C=C/C=C/C(=C/C=C/C(=O)C)/C
XLogP
3.940
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
0
Complexity of molecule
0.000
Number of heavy atoms
20
TPSA
(Topological Polar Surface Area) 
34.140 Å2
Source organisms
Capsicum annuum L. (Ref.380) - Land plant: green pepper
References
  • Ref.380 : Maoka, Takashi; Fujiwara, Yasuhiro; Hashimoto, Keiji; Akimoto, Naoshige, Journal of Agricultural and Food Chemistry¬†(2001),¬†49(3),¬†1601-1606., "Isolation of a Series of Apocarotenoids from the Fruits of the Red Paprika Capsicum annuum L.".
  • CAS
    336105-84-1
    Links to other DB
    KNApSAcK: C00022194

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