LMPK12050233
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
   11.9858    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9858    8.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287    8.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    9.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6001    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4715    8.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4715    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6001    9.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6001    6.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    6.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1147    9.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4467    6.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2749    6.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1034    6.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1034    7.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2749    8.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4467    7.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9315    6.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9315    8.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8055    6.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9488    5.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    6.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2164    8.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192    7.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0584    7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9691    6.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380    6.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2018    6.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910    7.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4547    8.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893    8.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    9.3619    0.0000 O   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
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 26 32  1  0     0  0
 31 25  1  0     0  0
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 27 28  1  0     0  0
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 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  1     0  0
 28 22  1  6     0  0
 29 23  1  1     0  0
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 26 33  1  0     0  0
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 33 35  2  0     0  0
 27  2  1  1     0  0
M  END
> <LM_ID>
LMPK12050233

> <COMMON_NAME>
Orobol 6-C-(6''-acetylglucoside)

> <SYSTEMATIC_NAME>
5,7,3',4'-Tetrahydroxyisoflavone 6-C-(6"-acetylglucoside)

> <FORMULA>
C23H22O12

> <MASS>
490.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ZIKWNNIZDCRJGO-IBUWVLCJSA-N

> <INCHI>
InChI=1S/C23H22O12/c1-8(24)33-7-15-19(29)21(31)22(32)23(35-15)16-13(27)5-14-17(20(16)30)18(28)10(6-34-14)9-2-3-11(25)12(26)4-9/h2-6,15,19,21-23,25-27,29-32H,7H2,1H3/t15-,19-,21+,22-,23+/m1/s1

> <SMILES>
C1(O)=CC2OC=C(C3C=CC(O)=C(O)C=3)C(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257296

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 450027

> <CITATION>
-

$$$$