LMPK12050345
  LIPID_MAPS_STRUCTURE_DATABASE

 28 32  0  0  0  0  0  0  0  0999 V2000
    7.1873    8.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873    7.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806    7.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    7.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    8.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806    8.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672    7.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605    7.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605    8.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672    8.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6540    7.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6540    6.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3953    5.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    6.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    7.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3953    7.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2672    6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    8.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    7.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    8.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    7.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003    9.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    8.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5732    5.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4245    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7727    5.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806    6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7711    5.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  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
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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 11  1  0  0  0  0
  7 17  2  0  0  0  0
  1 18  1  0  0  0  0
 19  2  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 14  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <LM_ID>
LMPK12050345

> <COMMON_NAME>
Robustone methyl ether

> <SYSTEMATIC_NAME>


> <FORMULA>
C22H18O6

> <MASS>
378.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
OKBNMQXBQLZQEM-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C22H18O6/c1-22(2)7-6-13-16(28-22)9-18-19(21(13)24-3)20(23)14(10-25-18)12-4-5-15-17(8-12)27-11-26-15/h4-10H,11H2,1-3H3

> <SMILES>
C12OC(C)(C)C=CC1=C(OC)C1C(=O)C(C3C=CC4OCOC=4C=3)=COC=1C=2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
109548

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
3473650

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$