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Entry
CA01179                                                            

Classification
Carotenoid Name
C13-epoxide
IUPAC name 9-Apo-5,6-Epoxy-5,6,9,10-tetrahydro-3,4-didehydro-beta-caroten-10-one
Formula
C13H18O2
Molecular Weight 
206.274 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
Number of
conjugated multiple bonds 
Isomers 
InChI
InChI=1S/C13H18O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h5-6,8-9H,7H2,1-4H3/b9-6+
InChIKey
UMKVKAWMASXRPJ-RMKNXTFCSA-N
Canonical SMILES
CC(=O)/C=C/C12OC2(C)C=CCC1(C)C
XLogP
1.660
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
0
Complexity of molecule
0.212
Number of heavy atoms
15
TPSA
(Topological Polar Surface Area) 
29.600 Å2
Source organisms

References

CAS

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