Marvin  08101014192D          

 25 27  0  0  0  0            999 V2000
   -2.1509    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    0.1473    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4214    2.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
  2 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  CHG  1  19  -1
M  END
> <ID>
CHEBI:60020

> <NAME>
3',4',5'-O-trimethyltricetin(1-)

> <DEFINITION>
The conjugate base of 3',4',5'-O-trimethyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
3',4',5'-O-trimethyltricetin

> <IUPAC_NAME>
5-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-4H-chromen-7-olate

> <FORMULA>
C18H15O7

> <MASS>
343.30750

> <MONOISOTOPIC_MASS>
343.08233

> <CHARGE>
-1

> <SMILES>
COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc([O-])cc2o1

> <INCHI>
InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3/p-1

> <INCHIKEY>
CPCPHNWWTJLXKQ-UHFFFAOYSA-M

> <METACYC_ACCESSION>
CPD-12573

$$$$