LMPK12110284
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.7276    9.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    9.3642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   10.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    9.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    8.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690    8.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690    7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4376    7.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3061    7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3061    8.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4376    9.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1747    7.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0432    7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0432    8.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1747    9.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1747    6.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4376    6.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0080    9.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9232    8.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8387    9.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8387   10.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9232   10.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0080   10.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7531   10.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7003   10.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7004   12.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4520   13.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3317   10.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0249   13.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4532   10.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5761   10.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5775   11.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4533   12.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3303   11.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2062   12.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  6  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 18 14  1  0  0  0  0
 21 24  1  0  0  0  0
 29 35  1  0     0  0
 34 28  1  0     0  0
 28 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  1     0  0
 31 25  1  6     0  0
 32 26  1  1     0  0
 33 27  1  6     0  0
 30 11  1  1     0  0
  6  1  1  0  0  0  0
M  END
> <LM_ID>
LMPK12110284

> <COMMON_NAME>
Vitexin 7-O-sulfate

> <SYSTEMATIC_NAME>
5,7,4'-Trihydroxyflavone 8-C-glucoside 7-O-sulfate

> <FORMULA>
C21H20O13S

> <MASS>
512.06

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
MXMSFDUOWABTRB-VPRICQMDSA-N

> <INCHI>
InChI=1S/C21H20O13S/c22-7-14-17(26)18(27)19(28)21(33-14)16-13(34-35(29,30)31)6-11(25)15-10(24)5-12(32-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-23,25-28H,7H2,(H,29,30,31)/t14-,17-,18+,19-,21+/m1/s1

> <SMILES>
O(C1=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1)S(=O)(O)=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
163105125

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 446125

> <CITATION>
-

$$$$