LMPK12090023
  LIPID_MAPS_STRUCTURE_DATABASE

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.8720    8.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720    8.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833    7.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    8.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    8.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833    9.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    7.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1174    8.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    9.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284    7.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284    6.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7959    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6634    6.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6634    7.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7959    8.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3085    6.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    9.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1174    8.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284    9.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7959    9.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6609    9.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6609   10.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5239   11.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7977   11.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5301    6.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6609   11.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5301    8.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3932    7.5652    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  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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 10  1  0  0  0  0
  7 16  1  0  0  0  0
 17  1  1  0  0  0  0
 11 16  1  0  0  0  0
  8 18  1  0  0  0  0
 18  9  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090023

> <COMMON_NAME>
Mirificoumestan hydrate

> <SYSTEMATIC_NAME>
3,9-Dihydroxy-8-methoxy-7-(3-hydroxy-3-methylbutyl)coumestan

> <FORMULA>
C21H20O7

> <MASS>
384.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
TUTUMQZQMWKQLL-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C21H20O7/c1-21(2,25)7-6-12-16-15(9-13(23)18(12)26-3)27-19-11-5-4-10(22)8-14(11)28-20(24)17(16)19/h4-5,8-9,22-23,25H,6-7H2,1-3H3

> <SMILES>
C1(O)=CC2OC(=O)C3C4C(CCC(O)(C)C)=C(OC)C(O)=CC=4OC=3C=2C=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
13964267

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 861244

> <CITATION>
-

$$$$