LMPK12112301
  LIPID_MAPS_STRUCTURE_DATABASE

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.2760    7.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760    6.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979    6.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7198    6.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7198    7.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979    7.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417    6.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636    6.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636    7.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417    7.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852    7.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6210    7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568    7.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568    8.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6210    9.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852    8.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852    6.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    7.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0923    9.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6210    9.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9185   10.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9185   11.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278    9.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386   10.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278    9.0825    0.0000 C   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
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112301

> <COMMON_NAME>
Quercetin 3'-isobutyrate

> <SYSTEMATIC_NAME>


> <FORMULA>
C19H16O8

> <MASS>
372.08

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
CDEJOLJALIACLC-UHFFFAOYSA-N

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

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
169742

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44259327

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$