LMPK12090046
  LIPID_MAPS_STRUCTURE_DATABASE

 23 26  0  0  0  0  0  0  0  0999 V2000
    8.1290   10.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290    9.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9809    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8329    9.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8329   10.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9809   10.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6849    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5369    9.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5369   10.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6849   10.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893    7.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678    7.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2680    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4461    6.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4245    6.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8247    7.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2464    8.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0027    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8032    7.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9809    7.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3887   10.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2770   10.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    9.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  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
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 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 13  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
  9 21  2  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090046

> <COMMON_NAME>
Wedelolactone

> <SYSTEMATIC_NAME>
1,8,9-Trihydroxy-3-methoxycoumestan

> <FORMULA>
C16H10O7

> <MASS>
314.04

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
5,11,12-Trihydroxy-7-methoxycoumestan

> <INCHI_KEY>
XQDCKJKKMFWXGB-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3

> <SMILES>
C1(OC)=CC2OC(=O)C3C4C=C(O)C(O)=CC=4OC=3C=2C(O)=C1

> <KEGG_ID>
C10541

> <HMDB_ID>
-

> <CHEBI_ID>
10037

> <ABBREVIATION>
-

> <CAYMAN_ID>
11796

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5281813

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 183097

> <CITATION>
-

$$$$