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Entry
CA01117                                                            

Classification
Carotenoid Name
(6Z,9S)-9-Hydroxy-4,6-megastigmadien-3-one C-13 nor-terpenes
IUPAC name (9S)-3-oxo-7,8-dihydro-6,7-didehydro-9-apo-epsilon-9-ol
Formula
C13H20O2
Molecular Weight 
208.29 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
3 including one ketone (3 in total)
Number of
conjugated multiple bonds 
3 including one ketone (3 in total)
Isomers 
InChI
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3/b12-6+/t10-/m0/s1
InChIKey
JHWWVZZGBLPJPW-PQTFEYQYSA-N
Canonical SMILES
C[C@@H](C/C=C/1\C(=CC(=O)CC1(C)C)C)O
XLogP
1.790
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
0
Complexity of molecule
0.171
Number of heavy atoms
15
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms

References

CAS

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