LMPK12111357
  LIPID_MAPS_STRUCTURE_DATABASE

 37 40  0     0  0            999 V2000
    9.0456    8.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824    7.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190    8.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824    9.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554    7.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    8.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554    9.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2286    9.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0812    8.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9340    9.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9340   10.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0812   10.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2286   10.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824    6.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1901    9.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7867   10.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8890   10.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640   11.2020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640   12.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   11.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640   10.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394   11.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   13.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702   14.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7395   11.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244   14.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8714   11.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048   11.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061   12.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8715   13.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7381   12.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6035   13.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5106   12.7780    0.0000 O   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
  3 18  1  0  0  0  0
 19  1  1  0  0  0  0
 15 20  1  0  0  0  0
  6 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 30 36  1  0     0  0
 35 29  1  0     0  0
 29 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  1     0  0
 32 26  1  6     0  0
 33 27  1  1     0  0
 34 28  1  6     0  0
 36 37  2  0     0  0
 31 21  1  1     0  0
 26 22  1  0  0  0  0
M  END
> <LM_ID>
LMPK12111357

> <COMMON_NAME>
8-Hydroxyapigenin 8-(2''-sulfatoglucuronide)

> <SYSTEMATIC_NAME>


> <FORMULA>
C21H18O15S

> <MASS>
542.04

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
YXRZGHMJJBESFR-OSEOCOMQSA-N

> <INCHI>
InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)16(17(13)33-12)34-21-19(36-37(30,31)32)15(27)14(26)18(35-21)20(28)29/h1-6,14-15,18-19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15-,18-,19+,21+/m0/s1

> <SMILES>
C1(O)=C(O[C@H]2[C@H](OS(=O)(O)=O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
163106804

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$