LMPK12112300
  LIPID_MAPS_STRUCTURE_DATABASE

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.5901   10.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5901    9.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479    9.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057    9.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057   10.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1635    9.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0214    9.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0214   10.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1635   11.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1635    8.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8788   11.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7531   10.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6274   11.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6274   12.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7531   12.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8788   12.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8788    9.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479    8.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   11.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5015   12.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8788    8.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1788    7.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8502    7.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8216    8.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8502    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7531   13.6700    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
  8 18  1  0  0  0  0
  3 19  1  0  0  0  0
  1 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112300

> <COMMON_NAME>
Quercetin 3-isobutyrate

> <SYSTEMATIC_NAME>
3,5,7,3',4'-Pentahydroxyflavone 3-isobutyrate

> <FORMULA>
C19H16O8

> <MASS>
372.08

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
FDCJZTPSXKQIGE-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C19H16O8/c1-8(2)19(25)27-18-16(24)15-13(23)6-10(20)7-14(15)26-17(18)9-3-4-11(21)12(22)5-9/h3-8,20-23H,1-2H3

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5482939

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 174478

> <CITATION>
-

$$$$