LMPK12050219
  LIPID_MAPS_STRUCTURE_DATABASE

 32 35  0  0  0  0  0  0  0  0999 V2000
   10.4685    9.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3602    9.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2519    9.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1433    9.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1433    8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0679    7.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9924    8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9924    9.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0679    9.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3606    8.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2519    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0679    6.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9161    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9161    6.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7999    6.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6837    6.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6837    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7999    8.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2352    6.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4352    6.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0856    6.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    7.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7818    6.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275    7.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022    9.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    9.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6346    9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6278    8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885    7.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9615    8.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9683    9.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411    9.7838    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  1  0  0  0  0
  7  8  2  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
  6 12  2  0  0  0  0
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 20 21  1  0  0  0  0
 26 32  1  0     0  0
 31 25  1  0     0  0
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 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
 27  1  1  1     0  0
 28 22  1  6     0  0
 29 23  1  1     0  0
 30 24  1  6     0  0
M  END
> <LM_ID>
LMPK12050219

> <COMMON_NAME>
Biochanin A 7-O-glucoside

> <SYSTEMATIC_NAME>
7-(beta-D-Glucopyranosyloxy)-5-hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one

> <FORMULA>
C22H22O10

> <MASS>
446.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Astroside

> <INCHI_KEY>
LFEUICHQZGNOHD-RECXWPGBSA-N

> <INCHI>
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1

> <SMILES>
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=C(O)C2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

> <KEGG_ID>
C05376

> <HMDB_ID>
-

> <CHEBI_ID>
28751

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5280781

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3827

> <CITATION>
-

$$$$