LMPK13090059
  LIPID_MAPS_STRUCTURE_DATABASE

 29 31  0     0  0            999 V2000
    9.9750    9.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8410    8.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8410    7.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1090    7.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1090    8.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7070    9.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430    9.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5731    8.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5731    7.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4391    7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4391    6.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5731    5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7070    6.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7070    7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3051    5.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5731    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8178    8.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    8.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   10.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258   10.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   12.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    9.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    9.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005    9.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   10.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628   10.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   11.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    6.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  2  7  1  0     0  0
  6  8  1  0     0  0
  7  9  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
 12 16  1  0     0  0
 13 17  1  0     0  0
 22 28  1  0     0  0
 27 21  1  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  1     0  0
 23  8  1  1     0  0
 24 18  1  6     0  0
 25 19  1  1     0  0
 26 20  1  6     0  0
  4 29  1  0     0  0
M  END
> <LM_ID>
LMPK13090059

> <COMMON_NAME>
cis-astringin

> <SYSTEMATIC_NAME>
3-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl beta-D-glucopyranoside

> <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>
(Z)-Piceatannol 3-O-glucoside; Z-astringin

> <INCHI_KEY>
PERPNFLGJXUDDW-BUFXCDORSA-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@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C(O)C=C1/C=C\C1=CC=C(O)C(O)=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
76157

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
16040016

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
29760

> <CITATION>
9599270

$$$$