
 hesperetin

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.7027    0.3363    3.7114 C   0  0  0  0  0
    4.1938    0.4239    2.3821 O   0  0  0  0  0
    4.5868    1.6492    1.9173 C   0  0  0  0  0
    4.6191    2.8711    2.5949 C   0  0  0  0  0
    5.0600    4.0313    1.9440 C   0  0  0  0  0
    5.4652    3.9986    0.5993 C   0  0  0  0  0
    5.4385    2.7723   -0.0741 C   0  0  0  0  0
    5.0040    1.6165    0.5807 C   0  0  0  0  0
    5.9587    5.2471   -0.1110 C   0  0  0  0  0
    7.4586    5.4146    0.0899 C   0  0  0  0  0
    7.8927    6.6647   -0.6183 C   0  0  0  0  0
    9.0159    6.8096   -1.0954 O   0  0  0  0  0
    6.9321    7.7812   -0.6506 C   0  0  0  0  0
    7.2849    9.0402   -1.1533 C   0  0  0  0  0
    6.3746   10.0936   -1.1097 C   0  0  0  0  0
    5.1160    9.8815   -0.5556 C   0  0  0  0  0
    4.7527    8.6333   -0.0569 C   0  0  0  0  0
    5.6592    7.5762   -0.1173 C   0  0  0  0  0
    5.2372    6.3809    0.3993 O   0  0  0  0  0
    4.1969   10.8854   -0.4783 O   0  0  0  0  0
    8.5149    9.3106   -1.6878 O   0  0  0  0  0
    4.2302    2.9765    3.9019 O   0  0  0  0  0
    3.4139   -0.7048    3.8877 H   0  0  0  0  0
    2.8043    0.9469    3.8464 H   0  0  0  0  0
    4.4819    0.5818    4.4397 H   0  0  0  0  0
    5.0876    4.9767    2.4810 H   0  0  0  0  0
    5.7531    2.6994   -1.1131 H   0  0  0  0  0
    4.9868    0.6713    0.0416 H   0  0  0  0  0
    5.7131    5.1574   -1.1795 H   0  0  0  0  0
    8.0035    4.5614   -0.3291 H   0  0  0  0  0
    7.7237    5.5203    1.1483 H   0  0  0  0  0
    6.6676   11.0640   -1.4994 H   0  0  0  0  0
    3.7642    8.4871    0.3708 H   0  0  0  0  0
    4.5839   11.6960   -0.8508 H   0  0  0  0  0
    9.0591    8.4915   -1.6382 H   0  0  0  0  0
    4.2661    3.9086    4.1714 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
M  END

>  <Chemical Name>
hesperetin

>  <PubChem CID>
72281

>  <Formula>
C16H14O6

>  <Molecular Weight>
302.282000

>  <IUPAC Name>
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O

>  <InChI Std. ID>
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

>  <InChI Key>
AIONOLUJZLIMTK-AWEZNQCLSA-N

