LMPK12112884
  LIPID_MAPS_STRUCTURE_DATABASE

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.4265    8.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    7.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    6.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623    7.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623    8.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    8.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5803    6.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2982    7.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2982    8.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5803    8.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5803    6.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0162    8.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479    8.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4797    8.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4797    9.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479    9.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0162    9.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    6.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0162    5.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0162    6.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0162    6.0683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1872    6.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8452    6.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    8.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    6.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1976    9.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    8.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8322    9.4486    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  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
  7 11  2  0  0  0  0
  9 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 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
  8 20  1  0  0  0  0
 15 26  1  0  0  0  0
  2 25  1  0  0  0  0
  1 24  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112884

> <COMMON_NAME>
Mikanin 3-O-sulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C18H16O10S

> <MASS>
424.05

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
OABRFHRMBBMSFM-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C18H16O10S/c1-24-10-6-4-9(5-7-10)16-18(28-29(21,22)23)15(20)13-11(27-16)8-12(25-2)17(26-3)14(13)19/h4-8,19H,1-3H3,(H,21,22,23)

> <SMILES>
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1OC

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14630674

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$