LMPK12050045
  LIPID_MAPS_STRUCTURE_DATABASE

 32 35  0     0  0            999 V2000
   10.3048    9.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1944    9.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0841    9.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9734    9.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9734    8.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8956    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8181    8.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8181    9.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8956    9.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1947    8.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0841    7.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8956    6.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7396    7.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7396    6.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6214    6.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5031    6.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5031    7.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6214    8.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3849    8.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1789    6.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8599    6.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2911    7.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    6.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320    7.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6226    9.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    9.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    9.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4560    8.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088    7.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7739    8.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    9.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    9.7211    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
  7 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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 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
 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>
LMPK12050045

> <COMMON_NAME>
Calycosin 7-O-glucoside

> <SYSTEMATIC_NAME>
7-(beta-D-Glucopyranosyloxy)-3-(3-hydroxy-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>


> <INCHI_KEY>
WACBUPFEGWUGPB-MIUGBVLSSA-N

> <INCHI>
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,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=CC2C(=O)C(C3C=C(O)C(OC)=CC=3)=COC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
86512

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5318267

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 49796

> <CITATION>
-

$$$$