LMPK12112715
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0  0  0  0  0  0  0  0999 V2000
   14.8867    9.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9876   10.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9876   11.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8867   12.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7858   11.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7858   10.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0884    9.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1894   10.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2903    9.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2903    8.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1894    8.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0884    8.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910   10.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919    9.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919    8.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    8.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1894    7.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5928   10.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9876    8.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    7.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6849   12.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5882    9.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8867    8.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4019    9.7764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1297    9.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4167    8.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3855   10.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8854    5.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4881    4.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    4.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    6.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    5.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    6.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2408    5.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976    5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504    6.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071    6.5343    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>
5,7,3',4'-Tetrahydroxy-3-methoxyflavone 5-glucoside-3'-sulfate

> <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>
163104721

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 14107

> <CITATION>
-

$$$$