LMPK12080001
  LIPID_MAPS_STRUCTURE_DATABASE

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.2689    8.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    7.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    7.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    8.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    9.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1268    7.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1268    8.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123    9.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    6.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5557    6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    6.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5557    7.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    9.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    9.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1268    6.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5557    5.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846    6.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846    7.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978   10.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6991    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6991    6.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123    6.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    5.0000    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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 11  2  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <LM_ID>
LMPK12080001

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
(3S)-7-hydroxy-2',3',4',5',8-pentamethoxyisoflavan

> <FORMULA>
C20H24O7

> <MASS>
376.15

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavans [PK1208]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
HXMFOQRLTFPKOD-GFCCVEGCSA-N

> <INCHI>
InChI=1S/C20H24O7/c1-22-15-9-13(17(23-2)20(26-5)19(15)25-4)12-8-11-6-7-14(21)18(24-3)16(11)27-10-12/h6-7,9,12,21H,8,10H2,1-5H3/t12-/m1/s1

> <SMILES>
C1(O)=C(OC)C2OC[C@H](C3=CC(OC)=C(OC)C(OC)=C3OC)CC=2C=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
166923

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
471694

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
457900

> <CITATION>
9644061

$$$$