LMPK12050394
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
   10.5009    9.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3979    9.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2948    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1915    9.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1915    7.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1213    7.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0511    7.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0511    9.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1213    9.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3982    7.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2948    7.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1213    6.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9803    7.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9803    6.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8694    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7581    6.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7581    7.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8694    7.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    6.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6472    7.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4356    5.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6652    7.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1349    6.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6652    6.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9871    7.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1150    7.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617    8.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856    9.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   10.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    9.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3105    8.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3718    8.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    8.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9522    9.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   10.4255    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
 11 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 10 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0     0  0
 29 35  1  0     0  0
 34 28  1  0     0  0
 28 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  1     0  0
 30  1  1  1     0  0
 31 25  1  6     0  0
 32 26  1  1     0  0
 33 27  1  6     0  0
M  END
> <LM_ID>
LMPK12050394

> <COMMON_NAME>
Iristectorigenin A 7-O-glucoside

> <SYSTEMATIC_NAME>
3-(3-Hydroxy-4-methoxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-6-methoxy-4H-1-benzopyran-4-one

> <FORMULA>
C23H24O12

> <MASS>
492.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Iristectorin A

> <INCHI_KEY>
HFODKTZIQVSGJO-ZTATXHNCSA-N

> <INCHI>
InChI=1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11968629

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 114617

> <CITATION>
-

$$$$