LMPK12112715
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
   15.1864   10.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2692   10.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2692   11.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1864   12.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1036   11.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1036   10.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3519   10.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4348   10.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5176   10.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5176    9.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4348    8.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3519    9.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002   10.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6830   10.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6830    9.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    8.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4348    7.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7658   10.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2692    8.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    7.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0208   12.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9221    9.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1864    9.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7522    9.9732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4947    9.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7673    9.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7355   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1045    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545    4.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9225    7.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750    5.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901    6.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1422    5.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    5.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    5.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125    6.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2502    6.6658    0.0000 C   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
 19 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
 22  6  1  0  0  0  0
 32 38  1  0     0  0
 37 31  1  0     0  0
 31 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  1     0  0
 33 20  1  1     0  0
 34 28  1  6     0  0
 35 29  1  1     0  0
 36 30  1  6     0  0
M  END
> <LM_ID>
LMPK12112715

> <COMMON_NAME>
Quercetin 3-methyl ether 5-glucoside-3'-sulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C22H22O15S

> <MASS>
558.07

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
KKOARJDNEWBYPV-UKWZQOBBSA-N

> <INCHI>
InChI=1S/C22H22O15S/c1-33-21-17(27)15-12(34-20(21)8-2-3-10(25)11(4-8)37-38(30,31)32)5-9(24)6-13(15)35-22-19(29)18(28)16(26)14(7-23)36-22/h2-6,14,16,18-19,22-26,28-29H,7H2,1H3,(H,30,31,32)/t14-,16-,18+,19-,22-/m1/s1

> <SMILES>
C1C(OS(=O)(=O)O)=C(O)C=CC=1C1=C(OC)C(=O)C2C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC(O)=CC=2O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44259673

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$