LMPK12110607
  LIPID_MAPS_STRUCTURE_DATABASE

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.7735    8.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735    7.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792    7.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848    7.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848    8.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792    9.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905    7.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3961    7.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3961    8.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905    9.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905    6.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3014    9.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2242    8.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1472    9.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1472   10.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2242   10.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3014   10.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2242   11.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3399    7.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3207    7.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2801    7.4112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2801    8.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2801    6.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8813   10.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6404   10.3858    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
 16 18  1  0  0  0  0
 19  3  1  0  0  0  0
  1 20  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
  8 21  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <LM_ID>
LMPK12110607

> <COMMON_NAME>
Tamarixetin 3-O-sulfate

> <SYSTEMATIC_NAME>
3,5,7,3'-Tetrahydroxy-4'-methoxyflavone 3-O-sulfate

> <FORMULA>
C16H12O10S

> <MASS>
396.02

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
4'-Methoxyquercetin 3-O-sulfate

> <INCHI_KEY>
AMDQJKQFLBYDAD-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H12O10S/c1-24-11-3-2-7(4-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)

> <SMILES>
C1(O)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
187850

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14777890

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 189796

> <CITATION>
-

$$$$