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Entry
CA00187                                                            

Classification
Carotenoid Name
12,12'-Diapocarotene-dial
IUPAC name 12,12'-Diapo-carotene-12,12'-dial
Formula
C10H12O2
Molecular Weight 
164.196 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
5 including two aldehydes (5 in total)
Number of
conjugated multiple bonds 
5 including two aldehydes (5 in total)
Isomers 
InChI
InChI=1S/C10H12O2/c1-9(7-11)5-3-4-6-10(2)8-12/h3-8H,1-2H3/b4-3+,9-5+,10-6+
InChIKey
AYODHZHFDRRQEZ-XLKYRCCQSA-N
Canonical SMILES
O=C/C(=C/C=C/C=C(/C=O)\C)/C
XLogP
1.074
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
12
TPSA
(Topological Polar Surface Area) 
34.140 Å2
Source organisms
Bixa orellana (Ref.68) - Land plant: Bixaceae
References
  • Ref.68 : Haberli, Adrian; Pfander, Hanspeter, Helvetica Chimica Acta (1999), 82(5), 696-706., "Synthesis of bixin and three minor carotenoids from annatto (Bixa orellana)".
  • CAS
    5056-17-7
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