LMPK12110888
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.1274   10.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274    9.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0270    8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9267    9.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9267   10.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0270   10.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2277    8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280    9.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285    8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285    7.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2277    7.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    9.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290    8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290    7.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280    6.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296    9.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    6.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0270    7.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5965   10.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0270   11.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0210   12.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9500   11.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4504    9.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8131    9.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0219    8.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590   10.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2713   11.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2378   10.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4880    9.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7757    9.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0259    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3796    7.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 18  1  0  0  0  0
 11 17  2  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
 27 33  1  0     0  0
 32 26  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  1     0  0
 28 21  1  1     0  0
 29 23  1  6     0  0
 30 24  1  1     0  0
 31 25  1  6     0  0
 33 34  2  0     0  0
M  END
> <LM_ID>
LMPK12110888

> <COMMON_NAME>
Isoetin 4'-glucuronide

> <SYSTEMATIC_NAME>
4-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2,5-dihydroxyphenyl beta-D-glucopyranosiduronic acid

> <FORMULA>
C21H18O13

> <MASS>
478.07

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
5,7,2',4',5'-Pentahydroxyflavone 4'-glucuronide

> <INCHI_KEY>
RWFFSMNHMCPJTQ-ZFORQUDYSA-N

> <INCHI>
InChI=1S/C21H18O13/c22-6-1-10(25)15-11(26)5-12(32-14(15)2-6)7-3-9(24)13(4-8(7)23)33-21-18(29)16(27)17(28)19(34-21)20(30)31/h1-5,16-19,21-25,27-29H,(H,30,31)/t16-,17-,18+,19-,21+/m0/s1

> <SMILES>
C1C(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C=C(O)C=1C1=CC(=O)C2C(O)=CC(O)=CC=2O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
101921624

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 46984

> <CITATION>
-

$$$$