LMPK12112301
  LIPID_MAPS_STRUCTURE_DATABASE

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.6073    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073    7.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573    7.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    9.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1074    7.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1074    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324    9.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324    6.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9821    9.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8739    8.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7658    9.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7658   10.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8739   10.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9821   10.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9821    7.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6573   10.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8739   11.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0224   12.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0224   13.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1852   11.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3498   12.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1852   11.0091    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>
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>
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; 174478

> <CITATION>
-

$$$$