LMPK12112654
  LIPID_MAPS_STRUCTURE_DATABASE

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1369    9.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369    8.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    8.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8216    8.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8216    9.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792   10.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    8.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5063    8.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5063    9.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639   10.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    7.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3485   10.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072    9.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0656   10.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0656   11.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072   11.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3485   11.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    7.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3485    8.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3485    6.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3485    7.3331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3759    7.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3212    7.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647   13.1969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225   13.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784   12.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512   14.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072   12.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9080   11.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9898   11.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   10.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   11.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0  0  0  0
 31 32  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
 18  3  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
  8 19  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
 28 24  1  0  0  0  0
 16 28  1  0  0  0  0
 15 29  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112654

> <COMMON_NAME>
Ombuin 3,3'-di-O-sulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C17H14O13S2

> <MASS>
489.99

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
UGCKOEITPKGHFI-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C17H14O13S2/c1-26-9-6-10(18)14-13(7-9)28-16(17(15(14)19)30-32(23,24)25)8-3-4-11(27-2)12(5-8)29-31(20,21)22/h3-7,18H,1-2H3,(H,20,21,22)(H,23,24,25)

> <SMILES>
C1(OC)=CC2OC(C3C=C(OS(=O)(=O)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>
44259627

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 24942

> <CITATION>
-

$$$$