LMPK12112409
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
    9.6295    8.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6295    7.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4787    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3279    7.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3279    8.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4787    9.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1773    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0266    7.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0266    8.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1773    9.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1773    6.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8919    9.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    8.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230    9.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230   10.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575   10.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8919   10.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0161    6.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4787    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    9.5360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998    9.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   10.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    8.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575   11.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4883   10.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3536   10.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7422    5.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7279    3.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9902    2.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1386    5.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4362    3.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0103    5.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733    5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8648    4.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9960    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330    4.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2641    4.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
  3 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
  1 22  1  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  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 18  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>
LMPK12112409

> <COMMON_NAME>
Tamarixetin 3-glucoside-7-sulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C22H22O15S

> <MASS>
558.07

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Quercetin 4'-methyl ether 3-glucoside-7-sulfate

> <INCHI_KEY>
HDCDAUMQECHFOE-LFXZADKFSA-N

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

> <SMILES>
C1(OS(=O)(=O)O)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44584193

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$