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Entry
CA00866                                                            

Classification
Carotenoid Name
Abscisic aldehyde;
(+)-Abscisic aldehyde;
(+)-Abscisyl aldehyde
IUPAC name (6S,9Z)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-al
Formula
C15H20O3
Molecular Weight 
248.31 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
3 and 2 including one ketone and one aldehyde (5 in total)
Number of
conjugated multiple bonds 
3 and 2 including one ketone and one aldehyde (5 in total)
Isomers 
InChI
InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1
InChIKey
RIKWDZWVHUIUAM-KICRZJJPSA-N
Canonical SMILES
O=C/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C
XLogP
0.959
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
0
Complexity of molecule
0.158
Number of heavy atoms
18
TPSA
(Topological Polar Surface Area) 
54.370 Å2
Source organisms

References

CAS
41944-86-9
Links to other DB
KEGG COMPOUND: C13455

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