LMPK12113170
  LIPID_MAPS_STRUCTURE_DATABASE

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.0793    7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    6.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    6.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654    6.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654    7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    7.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8516    6.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8516    7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    7.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    7.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511    7.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575    7.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575    8.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511    8.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    8.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    6.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    8.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    8.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    9.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    8.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6506    8.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5408    8.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    7.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    7.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  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
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <LM_ID>
LMPK12113170

> <COMMON_NAME>
Herbacetin 7,4'-dimethyl ether 8-butyrate

> <SYSTEMATIC_NAME>


> <FORMULA>
C21H20O8

> <MASS>
400.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ZRKHWLRSNPTLPH-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C21H20O8/c1-4-5-15(23)28-20-14(27-3)10-13(22)16-17(24)18(25)19(29-21(16)20)11-6-8-12(26-2)9-7-11/h6-10,22,25H,4-5H2,1-3H3

> <SMILES>
C1(OC)=C(OC(=O)CCC)C2OC(C3C=CC(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5384810

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$