Marvin  07170915022D          

 19 19  0  0  1  0            999 V2000
    1.4933   -3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -5.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -5.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512   -5.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789   -4.3681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0644   -3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -5.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -5.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789   -5.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -4.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -5.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -5.6056    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
M  END
> <ID>
CHEBI:2365

> <NAME>
(+)-abscisic acid

> <DEFINITION>
The naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:158341

> <SYNONYM>
abscisin II; Abscisic acid; ABA; 2-cis,4-trans-abscisic acid; (S)-(+)-abscisic acid; (7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid; (+)-S-ABA; (+)-Abscisic acid; (+)-(S)-ABA

> <IUPAC_NAME>
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

> <FORMULA>
C15H20O4

> <MASS>
264.31690

> <MONOISOTOPIC_MASS>
264.13616

> <CHARGE>
0

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

> <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

> <BEILSTEIN_REGISTRY_NUMBER>
4190247

> <CAS_REGISTRY_NUMBER>
21293-29-8

> <REAXYS_REGISTRY_NUMBER>
2130328

> <CHEMIDPLUS>
21293-29-8

> <KEGG_COMPOUND_ACCESSION>
C06082

> <KNAPSACK_ACCESSION>
C00000134

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0103050001

> <WIKIPEDIA_ACCESSION>
Abscisic_acid

> <PUBMED_CITATION>
12114582; 17741533; 19898420; 19956245; 10915053; 16169217; 17582774

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