LMPK12112653
  LIPID_MAPS_STRUCTURE_DATABASE

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.8855    8.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    7.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    6.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    7.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    8.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    8.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627    6.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6551    7.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6551    8.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627    8.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627    6.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475    8.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    8.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589    8.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589    9.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    9.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475    9.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532   10.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    6.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475    6.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475    6.0469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    6.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1471    6.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    8.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    9.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4513    9.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    9.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  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
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
  8 20  1  0  0  0  0
  1 25  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112653

> <COMMON_NAME>
Ombuin 3-O-sulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C17H14O10S

> <MASS>
410.03

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
WNYUBBUFEAFFSA-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C17H14O10S/c1-24-9-6-11(19)14-13(7-9)26-16(17(15(14)20)27-28(21,22)23)8-3-4-12(25-2)10(18)5-8/h3-7,18-19H,1-2H3,(H,21,22,23)

> <SMILES>
C1(OC)=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>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14134316

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$