
 (+)-Abscisic acid

 39 39  0  0  0  0  0  0  0  0999 V2000
    1.3123    0.5686   -0.1530 C   0  0  0  0  0
    2.7816    0.4207    0.1674 C   0  0  0  0  0
    3.4821    1.5139    0.5178 C   0  0  0  0  0
    4.8594    1.4124    1.0495 C   0  0  0  0  0
    5.4808    2.4376    1.3144 O   0  0  0  0  0
    5.3974    0.0370    1.3641 C   0  0  0  0  0
    4.9574   -1.0029    0.3110 C   0  0  0  0  0
    3.3805   -0.9911    0.1836 C   0  0  0  0  0
    2.9062   -1.8708   -0.9633 C   0  0  0  0  0
    2.7387   -1.4862   -2.2424 C   0  0  0  0  0
    2.2595   -2.3067   -3.3480 C   0  0  0  0  0
    2.1826   -1.8779   -4.6245 C   0  0  0  0  0
    2.5475   -0.5501   -5.1564 C   0  0  0  0  0
    2.7665    0.4834   -4.5576 O   0  0  0  0  0
    2.6204   -0.6113   -6.4996 O   0  0  0  0  0
    1.8155   -3.7162   -3.0317 C   0  0  0  0  0
    2.8304   -1.6104    1.3580 O   0  0  0  0  0
    5.6716   -0.6671   -1.0242 C   0  0  0  0  0
    5.4818   -2.3828    0.7758 C   0  0  0  0  0
    0.7190   -0.1524    0.4193 H   0  0  0  0  0
    1.1112    0.4233   -1.2171 H   0  0  0  0  0
    0.9385    1.5653    0.1089 H   0  0  0  0  0
    3.0610    2.5130    0.5050 H   0  0  0  0  0
    6.4918    0.1008    1.4052 H   0  0  0  0  0
    5.0470   -0.2347    2.3673 H   0  0  0  0  0
    2.7093   -2.9014   -0.6778 H   0  0  0  0  0
    2.9888   -0.4549   -2.4795 H   0  0  0  0  0
    1.8232   -2.5582   -5.3933 H   0  0  0  0  0
    2.8809    0.2968   -6.7565 H   0  0  0  0  0
    1.0308   -3.7148   -2.2672 H   0  0  0  0  0
    2.6592   -4.3172   -2.6757 H   0  0  0  0  0
    1.4012   -4.2270   -3.9087 H   0  0  0  0  0
    2.7559   -0.9353    2.0521 H   0  0  0  0  0
    5.2922    0.2535   -1.4785 H   0  0  0  0  0
    5.5606   -1.4747   -1.7557 H   0  0  0  0  0
    6.7492   -0.5348   -0.8692 H   0  0  0  0  0
    5.0912   -2.6545    1.7624 H   0  0  0  0  0
    6.5757   -2.3799    0.8533 H   0  0  0  0  0
    5.2063   -3.1767    0.0737 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 18  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 29  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
M  END

>  <Chemical Name>
(+)-Abscisic acid

>  <PubChem CID>
30583

>  <Formula>
C15H20O4

>  <Molecular Weight>
264.321000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C

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

>  <InChI Std. ID>
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)/t15-/m1/s1

>  <InChI Key>
JLIDBLDQVAYHNE-OAHLLOKOSA-N

