Marvin  06241116102D          

 30 31  0  0  1  0            999 V2000
   10.9983   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7128   -9.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1418   -9.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4273  -11.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1418  -10.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8562  -11.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4273   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4273   -8.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -9.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5695   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550   -9.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550  -10.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695  -11.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839  -10.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9983  -10.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820   -8.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1570   -8.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9983  -11.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406  -11.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5706  -10.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5706   -9.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2852  -11.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2852   -9.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9996  -10.7386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9996   -9.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8562   -9.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2852   -8.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7141   -9.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7141  -11.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4286  -10.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
  3  5  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
 14  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 20  6  1  0  0  0  0
 21 26  1  6  0  0  0
 23 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 30 29  1  0  0  0  0
M  END
> <ID>
CHEBI:62436

> <NAME>
(+)-abscisic acid D-glucopyranosyl ester

> <DEFINITION>
A carboxylic ester resulting from the condensation of the carboxylic acid group of (+)-abscisic acid with the anomeric hydroxy group of  D-glucopyranose.

> <STAR>
3

> <SYNONYM>
ABA-GE; (+)-S-ABA-GE; (+)-abscisic acid D-glucopyranosyl ester; (+)-(S)-ABA-GE

> <FORMULA>
C21H30O9

> <MASS>
426.45750

> <MONOISOTOPIC_MASS>
426.18898

> <CHARGE>
0

> <SMILES>
CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <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-VONZRBOSSA-N

> <PUBMED_CITATION>
12114582

$$$$