LMPK12050195
  LIPID_MAPS_STRUCTURE_DATABASE

 26 28  0     0  0            999 V2000
    8.5613   10.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613    9.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    9.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   10.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116   11.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    9.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   10.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122   11.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8124    9.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8124    8.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7216    7.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6307    8.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6307    9.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7216    9.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    8.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7113   11.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112    9.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112    8.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    7.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    6.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5389    7.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116    8.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    6.3606    0.0000 O   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  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  2  1  0  0  0  0
  7 17  2  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
  3 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <LM_ID>
LMPK12050195

> <COMMON_NAME>
Hydroxywighteone

> <SYSTEMATIC_NAME>
5,7,4'-Trihydroxy-6-(3-hydroxymethyl-2-butenyl)isoflavone

> <FORMULA>
C20H18O6

> <MASS>
354.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Isogancaonin C

> <INCHI_KEY>
AROTXIUFXQZGLT-BIIKFXOESA-N

> <INCHI>
InChI=1S/C20H18O6/c1-11(9-21)2-7-14-16(23)8-17-18(19(14)24)20(25)15(10-26-17)12-3-5-13(22)6-4-12/h2-6,8,10,21-24H,7,9H2,1H3/b11-2+

> <SMILES>
C1(O)C(C/C=C(\C)/CO)=C(O)C2C(=O)C(C3=CC=C(O)C=C3)=COC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5378945

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3873

> <CITATION>
-

$$$$