
 ellagic acid

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.8397    1.2103   -0.0413 C   0  0  0  0  0
    1.4381    1.2202   -0.0233 C   0  0  0  0  0
    0.7287    0.0173    0.0141 C   0  0  0  0  0
    1.4231   -1.1887    0.0347 C   0  0  0  0  0
    2.8130   -1.2109    0.0160 C   0  0  0  0  0
    3.5128   -0.0071   -0.0063 C   0  0  0  0  0
    4.8769    0.0045    0.0315 O   0  0  0  0  0
    3.4870   -2.3965   -0.0039 O   0  0  0  0  0
    0.7122   -2.4100    0.0481 O   0  0  0  0  0
   -0.6805   -2.4838    0.0366 C   0  0  0  0  0
   -1.2783   -3.5533    0.0330 O   0  0  0  0  0
   -1.4163   -1.1953    0.0255 C   0  0  0  0  0
   -2.8201   -1.1918    0.0181 C   0  0  0  0  0
   -3.4940    0.0259    0.0055 C   0  0  0  0  0
   -2.7889    1.2298   -0.0014 C   0  0  0  0  0
   -1.4002    1.2129    0.0020 C   0  0  0  0  0
   -0.7060    0.0079    0.0170 C   0  0  0  0  0
   -0.6897    2.4339   -0.0147 O   0  0  0  0  0
    0.7026    2.5109   -0.0329 C   0  0  0  0  0
    1.2969    3.5809   -0.0509 O   0  0  0  0  0
   -3.4734    2.4106   -0.0134 O   0  0  0  0  0
   -4.8596    0.0923   -0.0030 O   0  0  0  0  0
    3.4010    2.1418   -0.0638 H   0  0  0  0  0
    5.1533   -0.7422    0.5938 H   0  0  0  0  0
    4.2291   -2.2916   -0.6271 H   0  0  0  0  0
   -3.3630   -2.1338    0.0214 H   0  0  0  0  0
   -4.4194    2.1632   -0.0126 H   0  0  0  0  0
   -5.2200   -0.8128   -0.0019 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  7 24  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 21 27  1  0  0  0
 22 28  1  0  0  0
M  END

>  <Chemical Name>
ellagic acid

>  <PubChem CID>
5281855

>  <Formula>
C14H6O8

>  <Molecular Weight>
302.194000

>  <IUPAC Name>


>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O

>  <Isomeric SMILES>
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O

>  <InChI Std. ID>
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

>  <InChI Key>
AFSDNFLWKVMVRB-UHFFFAOYSA-N

