LMPK12113028
  LIPID_MAPS_STRUCTURE_DATABASE

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.7626    9.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626    8.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6261    8.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4897    8.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4897    9.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6261   10.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3533    8.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2168    8.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2168    9.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3533   10.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3533    7.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0803   10.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9605    9.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407   10.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407   11.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9605   11.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0803   11.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6261    7.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7042   11.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9605   12.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   10.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0803    8.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0803    7.3578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0831    7.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0774    7.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0803    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991    8.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.8389    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
 16 20  1  0  0  0  0
  1 21  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 22 23  1  0  0  0  0
  8 22  1  0  0  0  0
 23 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <LM_ID>
LMPK12113028

> <COMMON_NAME>
Patuletin 3-O-sulfate

> <SYSTEMATIC_NAME>
3-O-Sulfate-3,3',4',5,7-Pentahydroxy-6-methoxyflavone

> <FORMULA>
C16H12O11S

> <MASS>
412.01

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ORORUIBIFGBBGD-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H12O11S/c1-25-15-9(19)5-10-11(12(15)20)13(21)16(27-28(22,23)24)14(26-10)6-2-3-7(17)8(18)4-6/h2-5,17-20H,1H3,(H,22,23,24)

> <SMILES>
C1(O)=CC2OC(C3C=C(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>
21676166

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 4223

> <CITATION>
-

$$$$