LMPK13090007
  LIPID_MAPS_STRUCTURE_DATABASE

 29 31  0     0  0            999 V2000
   11.7699   11.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7699   10.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6358    9.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019   10.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019   11.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6358   11.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3679    9.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2340   10.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    9.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    8.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9660    8.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8320    8.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8320    9.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9660   10.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6980   10.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6358   12.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9038    9.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6980    8.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307    9.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    7.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968    7.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    7.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    7.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    9.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    8.8606    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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  9  2  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 17  1  1  0  0  0
 19 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
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  6  0  0  0
 23 26  1  1  0  0  0
 22 27  1  6  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
M  END
> <LM_ID>
LMPK13090007

> <COMMON_NAME>
Astringin

> <SYSTEMATIC_NAME>


> <FORMULA>
C20H22O9

> <MASS>
406.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Aromatic polyketides [PK13]

> <SUB_CLASS>
Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
PERPNFLGJXUDDW-CUYWLFDKSA-N

> <INCHI>
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

> <SMILES>
C1=C(O)C=C(/C=C/C2=CC(O)=C(O)C=C2)C=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

> <KEGG_ID>
C10245

> <HMDB_ID>
-

> <CHEBI_ID>
2899

> <ABBREVIATION>
-

> <CAYMAN_ID>
27979

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5281712

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
3332

> <CITATION>
-

$$$$