Marvin  09080816372D          

 24 25  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
 14  7  1  1  0  0  0
  8  9  2  0  0  0  0
 12 10  1  6  0  0  0
 23 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 21  2  0  0  0  0
 23 16  1  0  0  0  0
 16 22  1  0  0  0  0
 23 24  1  6  0  0  0
M  END
> <ID>
CHEBI:9522

> <NAME>
theogallin

> <DEFINITION>
A gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (−)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group).

> <STAR>
3

> <SYNONYM>
Theogallin

> <IUPAC_NAME>
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid

> <FORMULA>
C14H16O10

> <MASS>
344.27084

> <MONOISOTOPIC_MASS>
344.07435

> <CHARGE>
0

> <SMILES>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(O)=O

> <INCHI>
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1

> <INCHIKEY>
LDPLFHGGZNSKDS-FTBFGRRBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2226689

> <CAS_REGISTRY_NUMBER>
17365-11-6

> <REAXYS_REGISTRY_NUMBER>
3169213

> <KEGG_COMPOUND_ACCESSION>
C10834

> <KNAPSACK_ACCESSION>
C00002676

> <PUBMED_CITATION>
17725856; 17910815

$$$$