LMPK12110469
  LIPID_MAPS_STRUCTURE_DATABASE

 32 35  0     0  0            999 V2000
   11.4339    8.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4339    7.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2943    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1547    7.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1547    8.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2943    9.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0150    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8754    7.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8754    8.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0150    9.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7351    9.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6469    8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5585    9.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5585   10.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6469   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7351   10.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2943    6.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013    8.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0150    6.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1774   10.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2316    8.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6123    5.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8788    4.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    7.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3877    7.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7482    7.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7482    6.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0147    6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0147    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506    7.6510    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
  9 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
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 26 32  1  0     0  0
 31 25  1  0     0  0
 25 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  1     0  0
 28 22  1  6     0  0
 29 23  1  1     0  0
 30 24  1  6     0  0
 27  2  1  1     0  0
M  END
> <LM_ID>
LMPK12110469

> <COMMON_NAME>
Isoorientin

> <SYSTEMATIC_NAME>


> <FORMULA>
C21H20O11

> <MASS>
448.10

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Homoorientin; Lespecapitioside; Lutonaretin

> <INCHI_KEY>
ODBRNZZJSYPIDI-VJXVFPJBSA-N

> <INCHI>
InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1

> <SMILES>
C1(O)=CC2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

> <KEGG_ID>
C01821

> <HMDB_ID>
-

> <CHEBI_ID>
17965

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
114776

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$