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Entry
CA00868                                                            

Classification
Carotenoid Name
Abscisate;
ABA;
(+)-Abscisic acid;
(+)-Abscisin II
IUPAC name (6S,9Z)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
Formula
C15H20O4
Molecular Weight 
264.31 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
3 and 2 including one ketone and one carboxylic acid (5 in total)
Number of
conjugated multiple bonds 
3 and 2 including one ketone and one carboxylic acid (5 in total)
Isomers 
InChI
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
InChIKey
JLIDBLDQVAYHNE-YKALOCIXSA-N
Canonical SMILES
OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C
XLogP
0.878
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
0
Complexity of molecule
0.154
Number of heavy atoms
19
TPSA
(Topological Polar Surface Area) 
74.600 Å2
Source organisms

References

CAS
21293-29-8
Links to other DB
KEGG COMPOUND: C06082
MassBank: PR020172

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