LMPK12112628
  LIPID_MAPS_STRUCTURE_DATABASE

 35 37  0  0  0  0  0  0  0  0999 V2000
   11.1571    8.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3850    8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3850    9.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1571    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9293    9.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9293    8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    8.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    8.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686    8.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686    7.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    6.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    7.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    8.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244    7.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    6.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    5.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523    8.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3850    6.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    5.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7013    9.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5204    7.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    8.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1671    7.8908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8252    7.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1749    7.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1596    8.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3850    5.9965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9684    5.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    5.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3850    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4826    9.8628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1433    9.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4826   10.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4826    9.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  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
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  5 21  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 22  6  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112628

> <COMMON_NAME>
Quercetin 7-methyl ether 3,3',4'-trisulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C16H12O16S3

> <MASS>
555.93

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Rhamnetin 3,3',4'-trisulfate

> <INCHI_KEY>
FFSSGPGAKCNOKR-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H12O16S3/c1-28-8-5-9(17)13-12(6-8)29-15(16(14(13)18)32-35(25,26)27)7-2-3-10(30-33(19,20)21)11(4-7)31-34(22,23)24/h2-6,17H,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27)

> <SMILES>
C1C(OS(=O)(=O)O)=C(OS(=O)(=O)O)C=CC=1C1=C(OS(O)(=O)=O)C(=O)C2C(O)=CC(OC)=CC=2O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44259606

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$