LMPK12160031
  LIPID_MAPS_STRUCTURE_DATABASE

 30 34  0     0  0            999 V2000
    7.8599    9.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8599    8.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    8.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    9.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    9.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651    7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    8.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    9.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651    9.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0353    7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0353    6.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9281    6.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8209    6.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8209    7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9281    8.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0353    9.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949   10.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8599   11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   10.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247    9.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   11.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   10.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8013    6.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4074    7.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8013    7.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651    6.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4374    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    6.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7674    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
 29 30  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  2  0  0  0  0
  8  9  1  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
  9 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  1  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
  7 27  1  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <LM_ID>
LMPK12160031

> <COMMON_NAME>
Isorobustin 4-methyl ether

> <SYSTEMATIC_NAME>
3-(1,3-Benzodioxol-5-yl)-4,5-dimethoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one

> <FORMULA>
C23H20O7

> <MASS>
408.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Other Flavonoids [PK1216]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
4-O-Methylisorobustin

> <INCHI_KEY>
QPBYIRHDUCNWKE-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C23H20O7/c1-23(2)8-7-13-15(30-23)10-17(25-3)19-20(13)29-22(24)18(21(19)26-4)12-5-6-14-16(9-12)28-11-27-14/h5-10H,11H2,1-4H3

> <SMILES>
C12OC(C)(C)C=CC=1C1OC(=O)C(C3C=C4OCOC4=CC=3)=C(OC)C=1C(OC)=C2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44260107

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 53864

> <CITATION>
-

$$$$