LMPK12113030
  LIPID_MAPS_STRUCTURE_DATABASE

 32 34  0  0  0  0  0  0  0  0999 V2000
    6.4242    8.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    7.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    6.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8483    7.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8483    8.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    8.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5603    6.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2724    7.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2724    8.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5603    8.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5603    6.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9844    8.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7102    8.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4359    8.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4359    9.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7102    9.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9844    9.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    6.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120    8.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4222   11.0267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343   11.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111   11.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8333   10.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7102   10.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9844    6.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9844    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9844    6.0697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1622    6.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067    6.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120    6.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.3030    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
 18  3  1  0  0  0  0
 15 19  1  0  0  0  0
 20  1  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
 25 21  1  0  0  0  0
 16 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
  8 26  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <LM_ID>
LMPK12113030

> <COMMON_NAME>
Patuletin 3,3'-di-O-sulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C16H12O14S2

> <MASS>
491.97

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
KMCMUHSBUJKBFB-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H12O14S2/c1-27-15-8(18)5-10-11(12(15)19)13(20)16(30-32(24,25)26)14(28-10)6-2-3-7(17)9(4-6)29-31(21,22)23/h2-5,17-19H,1H3,(H,21,22,23)(H,24,25,26)

> <SMILES>
C1(O)=CC2OC(C3C=C(OS(=O)(=O)O)C(O)=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>
21676169

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$