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Entry
CA00876                                                            

Classification
Carotenoid Name
Abscisic acid glucose ester;
(+)-Abscisic acid glucose ester;
β-D-Glucopyranosyl abscisiate;
Abscisyl β-D-glucopyranoside;
beta-D-Glucopyranosyl abscisiate;
Abscisyl beta-D-glucopyranoside
IUPAC name (6S,9Z)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid beta-D-glucopyranoside
Formula
C21H30O9
Molecular Weight 
426.45 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 glucose ester (5 in total)
Number of
conjugated multiple bonds 
3 and 2 including one ketone and one carboxylic acid glucose ester (5 in total)
Isomers 
InChI
InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1
InChIKey
HLVPIMVSSMJFPS-VTEUUMMASA-N
Canonical SMILES
OC[C@H]1O[C@@H](OC(=O)/C=C(\C=C\[C@@]2(O)C(=CC(=O)CC2(C)C)C)/C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
-0.428
Hydrogen Bond donors
(Lipinski's definition)
5
Hydrogen Bond Acceptors
(Lipinski's definition)
9
LipinskiFailures
0
Complexity of molecule
0.300
Number of heavy atoms
30
TPSA
(Topological Polar Surface Area) 
153.750 Å2
Source organisms

References

CAS
21414-42-6
Links to other DB
KEGG COMPOUND: C15970

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