LMPK12160030
  LIPID_MAPS_STRUCTURE_DATABASE

 29 33  0     0  0            999 V2000
    7.8729    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7140    7.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7140    9.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3963    7.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3963    9.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786    7.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786    6.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9780    6.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8774    6.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8774    7.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9780    8.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786    9.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7140   10.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3963    6.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729   11.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0317   10.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0317    9.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5463   11.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   10.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8649    6.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    7.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8649    7.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7140    6.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7943    6.0606    0.0000 C   0  0  0  0  0  0  0  0  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  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
  7 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 15  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <LM_ID>
LMPK12160030

> <COMMON_NAME>
Isorobustin

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

> <FORMULA>
C22H18O7

> <MASS>
394.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Other Flavonoids [PK1216]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
IPSRAWJCFVMJBQ-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C22H18O7/c1-22(2)7-6-12-14(29-22)9-16(25-3)18-19(23)17(21(24)28-20(12)18)11-4-5-13-15(8-11)27-10-26-13/h4-9,23H,10H2,1-3H3

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
54739056

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 53864

> <CITATION>
-

$$$$