LMPK12050014
  LIPID_MAPS_STRUCTURE_DATABASE

 31 34  0     0  0            999 V2000
   12.2346    9.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2346    8.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1113    7.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9879    8.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9879    9.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1113    9.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8648    7.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7414    8.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7414    9.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8648    9.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3585    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8648    6.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6173    7.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6173    6.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4306    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2436    6.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2436    7.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4306    8.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9379    6.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6193    6.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    7.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    6.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    7.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248    9.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294    9.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4909    9.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4838    8.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6107    7.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    9.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968    9.8171    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
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  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 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 25 31  1  0     0  0
 30 24  1  0     0  0
 24 26  1  0     0  0
 26 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  1     0  0
 26 11  1  1     0  0
 27 21  1  6     0  0
 28 22  1  1     0  0
 29 23  1  6     0  0
M  END
> <LM_ID>
LMPK12050014

> <COMMON_NAME>
Ononin

> <SYSTEMATIC_NAME>


> <FORMULA>
C22H22O9

> <MASS>
430.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Formononetin 7-O-glucoside

> <INCHI_KEY>
MGJLSBDCWOSMHL-MIUGBVLSSA-N

> <INCHI>
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

> <SMILES>
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC=C(C3=CC=C(OC)C=C3)C(=O)C=2C=C1

> <KEGG_ID>
C10509

> <HMDB_ID>
-

> <CHEBI_ID>
7775

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
442813

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3847

> <CITATION>
28885710

$$$$