LMPK12050020
  LIPID_MAPS_STRUCTURE_DATABASE

 37 40  0     0  0            999 V2000
   10.6365    9.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5409    9.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4454    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    9.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    8.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2874    7.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2251    8.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2251    9.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2874    9.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5412    8.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4454    7.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2874    6.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1620    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1620    6.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0585    6.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9549    6.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9549    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0585    8.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3987   11.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   11.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3987   12.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5525   11.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7321    6.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1699   12.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1953   11.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3911    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2866    7.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4614    7.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9913    8.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   10.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7265    9.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5515    8.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362    8.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9013    8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    9.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411   10.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303   11.4231    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  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
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 19 21  2  0  0  0  0
 16 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 35 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  0     0  0
 35 36  1  1     0  0
 31  1  1  1     0  0
 32 27  1  6     0  0
 33 28  1  1     0  0
 34 29  1  6     0  0
 36 37  1  0     0  0
 37 19  1  0  0  0  0
M  END
> <LM_ID>
LMPK12050020

> <COMMON_NAME>
Formononetin 7-O-glucoside-6''-malonate

> <SYSTEMATIC_NAME>
3-(4-Methoxyphenyl)-7-[6-O-(1-oxo-2-carboxyethyl)-beta-D-glucopyranosyloxy]-4H-1-benzopyran-4-one

> <FORMULA>
C25H24O12

> <MASS>
516.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Formononetin 7-O-(6''-malonylglucoside)

> <INCHI_KEY>
RDTAGQKYPGLCBK-GOZZSVHWSA-N

> <INCHI>
InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1

> <SMILES>
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O1)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

> <KEGG_ID>
C16222

> <HMDB_ID>
-

> <CHEBI_ID>
80389

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
23724663

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3827

> <CITATION>
-

$$$$