LMPK12112974
  LIPID_MAPS_STRUCTURE_DATABASE

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.6429    8.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7364    9.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7364   10.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6429   11.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5494   10.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5494    9.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8298    8.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9234    9.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0169    8.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0169    7.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9234    7.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8298    7.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1104    9.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2040    8.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2040    7.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1104    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9234    6.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975    9.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7364    7.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1104    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4558   11.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6429   12.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652    7.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753    7.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    7.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278    9.5007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278   10.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278    8.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  9 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 10  1  0  0  0  0
 14 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  5 21  1  0  0  0  0
  4 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <LM_ID>
LMPK12112974

> <COMMON_NAME>
Axillarin 7-sulfate

> <SYSTEMATIC_NAME>
2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,6-dimethoxy-7-(sulfooxy)-4H-1-benzopyran-4-one

> <FORMULA>
C17H14O11S

> <MASS>
426.03

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Quercetagetin 3,6-dimethyl ether 7-sulfate

> <INCHI_KEY>
AYBWPCJLKMIOED-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C17H14O11S/c1-25-16-11(28-29(22,23)24)6-10-12(13(16)20)14(21)17(26-2)15(27-10)7-3-4-8(18)9(19)5-7/h3-6,18-20H,1-2H3,(H,22,23,24)

> <SMILES>
C1C=C(O)C(O)=CC=1C1=C(OC)C(=O)C2C(O)=C(OC)C(OS(=O)(=O)O)=CC=2O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
188021

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5323515

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 1033235

> <CITATION>
11738413

$$$$