LMPK12090040
  LIPID_MAPS_STRUCTURE_DATABASE

 33 37  0  0  0  0  0  0  0  0999 V2000
   10.6326    9.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4819    9.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3314    9.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1804    9.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1804    8.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0610    7.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9418    8.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9418    9.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0610    9.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4823    8.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3314    7.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8217    7.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8217    6.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6637    6.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5054    6.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5054    7.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6637    8.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3472    6.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0670    6.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7292    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3472    8.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3314    6.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6190    7.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394    6.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9599    9.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521    9.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    9.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886    8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9462    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1160    8.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    9.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925    9.6340    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  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 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 12  1  0  0  0  0
 15 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 13  1  0  0  0  0
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 11 22  1  0  0  0  0
 27 33  1  0     0  0
 32 26  1  0     0  0
 26 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  0     0  0
 32 33  1  1     0  0
 28  1  1  1     0  0
 29 23  1  6     0  0
 30 24  1  1     0  0
 31 25  1  6     0  0
M  END
> <LM_ID>
LMPK12090040

> <COMMON_NAME>
Demethylwedelolactone 3-O-glucoside

> <SYSTEMATIC_NAME>
5,7,11,12-Tetrahydroxycoumestan 3-O-glucoside

> <FORMULA>
C21H18O12

> <MASS>
462.08

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
HKFFFIWYFPSUML-GUFUGUNKSA-N

> <INCHI>
InChI=1S/C21H18O12/c22-5-13-16(26)17(27)18(28)21(33-13)30-6-1-10(25)15-12(2-6)32-20(29)14-7-3-8(23)9(24)4-11(7)31-19(14)15/h1-4,13,16-18,21-28H,5H2/t13-,16-,17+,18-,21-/m1/s1

> <SMILES>
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=C(O)C2C3OC4C=C(O)C(O)=CC=4C=3C(=O)OC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
6325048

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 2448053

> <CITATION>
-

$$$$